4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-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-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid
4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid
Compound characteristics
| Compound ID: | 4896-4932 |
| Compound Name: | 4-{7-acetyl-3-[(prop-2-en-1-yl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}benzoic acid |
| Molecular Weight: | 434.47 |
| Molecular Formula: | C22 H18 N4 O4 S |
| Smiles: | CC(N1C(c2ccc(cc2)C(O)=O)Oc2c(c3ccccc13)nnc(n2)SCC=C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.6941 |
| logD: | 0.7226 |
| logSw: | -3.8577 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.047 |
| InChI Key: | JLVODFPKURFHLS-FQEVSTJZSA-N |