C42H39N3O8 nog nie toegeken nie
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 713.78 | - |
| Digtheid (voorspel) | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 8.23 ± 0.10 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c1nc (= o) n (c = c1c (= o) ncc2 = cc = cc = 3c = cc = cc32) c4oc (coc (c = 5c = cc = cc5) (c6 = cc = c (oc) c = c6) c7 = cc = c (oc) c = c (o) c (o) C4
Isomeriese glimlagte
C (OC [C@H] 1O [C@H] (C [C @@ H] 1O) N2C = C (C (NCC = 3C4 = C (C = CC3) C = CC = C4) = O) C (= O) NC2 = O) (C5 = CC = C (OC) C) C = C5) (C6 = CC = C (OC) C = C (CC)
Duim
Inchi = 1S/C42H39N3O8/C1-50-32-19-15-30 (16-20-32) 42 (29-12-4-3-5-13-29,31-17-21-33 (51-2) 22-18-31) 52-26-37-36 (46) 23-38 (53-37) 4) 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-6-7-14-34 (27) 28/H3-22,25,36-38,46H, 23-24,26H2,1-2H3, (H, 43,47) (H, 44,48,49)/T36-, 37+, 38+/M0/S1
Inchi -sleutel
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| Eiendom beskikbaar |
| Biologies |
| Eiendom beskikbaar |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 41700 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 41700 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 41700 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 41700 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 41700 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 41200 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 36900 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 18100 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 3290 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 718 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| KOC | 70600 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 70600 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 70600 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 70600 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 70500 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 69700 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 62400 | Ph 7; Temp: 25 ° C | (1) ACD |
| KOC | 30600 | Ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 5560 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 1210 | Ph 10; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | Ph 1; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | Ph 3; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| logd | 6.38 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 6.33 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 6.02 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | 5.28 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | 4.62 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 6.382 ± 0.644 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 5.1 x 10-7 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5.1 x 10-7 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5,7 x 10-7 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,1 x 10-6 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 6,4 x 10-6 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,9 x 10-5 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5,7 x 10-7 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 7.1 x 10-10 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7.1 x 10-10 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7.1 x 10-10 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7.1 x 10-10 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7.1 x 10-10 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7.1 x 10-10 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 7,2 x 10-10 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 8,0 x 10-10 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,6 x 10-9 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 9,0 x 10-9 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4.1 x 10-8 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 8,0 x 10-10 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molekulêre gewig | 713.78 | ||
| pka | 8.23 ± 0.10 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | -1,90 ± 0,20 | Die meeste basiese temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 542,7 ± 3,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 13 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H -donateurs | 3 | (1) ACD | |
| H Skenker/Acceptor Sum | 14 | (1) ACD | |
| logp | 6.382 ± 0.644 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 713.78 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 136 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
13C NMR
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