4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol
Chemical Structure Depiction of
4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol
4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol
Compound characteristics
| Compound ID: | 4896-4054 |
| Compound Name: | 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol |
| Molecular Weight: | 520.36 |
| Molecular Formula: | C20 H18 Br N5 O5 S |
| Smiles: | CCOc1cc(cc(c1O)[N+]([O-])=O)C1Nc2ccc(cc2c2c(nc(nn2)SCC)O1)[Br] |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1603 |
| logD: | 4.3426 |
| logSw: | -4.9354 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.067 |
| InChI Key: | RHUKEPQVJYTAKJ-GOSISDBHSA-N |