4-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Chemical Structure Depiction of
4-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
4-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Compound characteristics
| Compound ID: | 5994-0032 |
| Compound Name: | 4-[7-acetyl-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid |
| Molecular Weight: | 422.46 |
| Molecular Formula: | C21 H18 N4 O4 S |
| Smiles: | CCSc1nc2c(c3ccccc3N(C(c3ccc(cc3)C(O)=O)O2)C(C)=O)nn1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.4351 |
| logD: | 0.4636 |
| logSw: | -3.6165 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.047 |
| InChI Key: | QQINSVUBRYKWKV-IBGZPJMESA-N |