K8Y
Summary
| Name: | 4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid |
| Formula: | C12 H11 N O7 |
| Formal charge: | 0 |
| Formula weight: | 281.218 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]phthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) |
| InChIKey | InChI | 1.03 | JVZSGTXFIVTSIN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O |
