2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-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-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
Compound characteristics
| Compound ID: | J031-2307 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid |
| Molecular Weight: | 397.45 |
| Molecular Formula: | C20 H19 N3 O4 S |
| Smiles: | CC(C(O)=O)Sc1nnc(c2ccc3c(c2)OCCCO3)n1c1ccccc1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.762 |
| logD: | -0.2931 |
| logSw: | -3.2547 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.546 |
| InChI Key: | CPQXLUBKKNNBHU-ZDUSSCGKSA-N |