4-[(1-carboxy-2-{[(2,5-dimethylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid
Chemical Structure Depiction of
4-[(1-carboxy-2-{[(2,5-dimethylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid
4-[(1-carboxy-2-{[(2,5-dimethylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid
Compound characteristics
| Compound ID: | R152-0872 |
| Compound Name: | 4-[(1-carboxy-2-{[(2,5-dimethylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid |
| Molecular Weight: | 404.44 |
| Molecular Formula: | C19 H20 N2 O6 S |
| Smiles: | Cc1ccc(C)c(CSCC(C(O)=O)Nc2ccc(cc2[N+]([O-])=O)C(O)=O)c1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.9085 |
| logD: | -0.3998 |
| logSw: | -3.9021 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 99.302 |
| InChI Key: | VNMIWVRJPYPQNU-INIZCTEOSA-N |