ethyl {2-[10-bromo-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate
Chemical Structure Depiction of
ethyl {2-[10-bromo-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate
ethyl {2-[10-bromo-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate
Compound characteristics
| Compound ID: | 4896-3659 |
| Compound Name: | ethyl {2-[10-bromo-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetate |
| Molecular Weight: | 503.37 |
| Molecular Formula: | C21 H19 Br N4 O4 S |
| Smiles: | CCOC(COc1ccccc1C1Nc2ccc(cc2c2c(nc(nn2)SC)O1)[Br])=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5722 |
| logD: | 4.5722 |
| logSw: | -4.3785 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.042 |
| InChI Key: | UQEQMMXFDBLEST-LJQANCHMSA-N |