2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-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-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
Compound characteristics
| Compound ID: | J031-2215 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid |
| Molecular Weight: | 349.41 |
| Molecular Formula: | C16 H19 N3 O4 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SC(C)C(O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.9254 |
| logD: | -1.1297 |
| logSw: | -2.3647 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.799 |
| InChI Key: | HDPYKSBTUYIMLS-JTQLQIEISA-N |