A1ES1
Summary
| Name: | 4-[(E)-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid |
| Formula: | C13 H9 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 287.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H9N3O5/c17-12-7-9(3-6-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/b15-14+ |
| InChIKey | InChI | 1.06 | WQVKXEGGQPAQMP-CCEZHUSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1O)N=Nc2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1O)N=Nc2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1/N=N/c2ccc(c(c2)O)C(=O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1N=Nc2ccc(c(c2)O)C(=O)O)[N+](=O)[O-] |
