U2Q
Summary
| Name: | 2-[(3-Nitro-2-pyridyl)thio]acetic acid |
| Synonyms: | 2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid 2-(3-nitropyridin-2-yl)sulfanylacetic acid |
| Formula: | C7 H6 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 214.199 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(3-nitropyridin-2-yl)sulfanylethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11) |
| InChIKey | InChI | 1.03 | WBPUHBNGHSAAGT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CSc1ncccc1[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OC(=O)CSc1ncccc1[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-] |
