A1IA4
Summary
| Name: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid |
| Formula: | C16 H17 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 315.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H17N3O4/c20-14-10-19(9-13(15(14)21)16(22)23)12-3-1-11(2-4-12)18-7-5-17-6-8-18/h1-4,9-10,17,20H,5-8H2,(H,22,23) |
| InChIKey | InChI | 1.06 | QDMRKYATDZSKFZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)C(=O)O |
