4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid
Chemical Structure Depiction of
4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid
4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid
Compound characteristics
| Compound ID: | K781-8112 |
| Compound Name: | 4-[(1-carboxy-2-{[(3-fluorophenyl)methyl]sulfanyl}ethyl)amino]-3,5-dinitrobenzoic acid |
| Molecular Weight: | 439.37 |
| Molecular Formula: | C17 H14 F N3 O8 S |
| Smiles: | C(C(C(O)=O)Nc1c(cc(cc1[N+]([O-])=O)C(O)=O)[N+]([O-])=O)SCc1cccc(c1)F |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.3407 |
| logD: | -1.9675 |
| logSw: | -2.4924 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 131.685 |
| InChI Key: | WGAMWRWVQXBSCT-LBPRGKRZSA-N |