QAT
Summary
| Name: | 5-mercaptopyridine-2,3-dicarboxylic acid |
| Formula: | C7 H5 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 199.184 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-sulfanylidene-4~{H}-pyridine-2,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12) |
| InChIKey | InChI | 1.03 | XCYZNZIVHOIFRT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(N=CC(=S)C1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(N=CC(=S)C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C(=S)C=NC(=C1C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(=S)C=NC(=C1C(=O)O)C(=O)O |
