2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
Compound characteristics
| Compound ID: | J031-2246 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid |
| Molecular Weight: | 363.43 |
| Molecular Formula: | C17 H21 N3 O4 S |
| Smiles: | CC(C)n1c(c2ccc3c(c2)OCCCO3)nnc1SC(C)C(O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.1876 |
| logD: | -0.8675 |
| logSw: | -2.5756 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 70.15 |
| InChI Key: | TYANUODPEBFBID-NSHDSACASA-N |