4-[3-(methylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Chemical Structure Depiction of
4-[3-(methylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
4-[3-(methylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
Compound characteristics
| Compound ID: | 4896-4502 |
| Compound Name: | 4-[3-(methylsulfanyl)-7-propanoyl-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: | CCC(N1C(c2ccc(cc2)C(O)=O)Oc2c(c3ccccc13)nnc(n2)SC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5917 |
| logD: | 0.6202 |
| logSw: | -3.6707 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.052 |
| InChI Key: | BYAODLCHIRSVLB-IBGZPJMESA-N |