{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Chemical Structure Depiction of
{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Compound characteristics
| Compound ID: | J031-0067 |
| Compound Name: | {[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid |
| Molecular Weight: | 321.35 |
| Molecular Formula: | C14 H15 N3 O4 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.8335 |
| logD: | -2.459 |
| logSw: | -1.8319 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.86 |
| InChI Key: | NISKOHAALLEQKS-UHFFFAOYSA-N |