A1EAS
Summary
| Name: | 4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid |
| Formula: | C17 H13 N2 O4 |
| Formal charge: | 1 |
| Formula weight: | 309.296 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-(4-carboxyphenyl)imidazol-3-ium-1-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H12N2O4/c20-16(21)12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(4-8-15)17(22)23/h1-11H,(H-,20,21,22,23)/p+1 |
| InChIKey | InChI | 1.06 | JCHFUTIHERUXPE-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(cc3)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(cc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C(=O)O |
