4BA
Summary
| Name: | 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID |
| Formula: | C11 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 223.225 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[(2-carboxyethyl)amino]methyl}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[(2-carboxyethylamino)methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1)CNCCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCNCc1ccc(cc1)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CCNCc1ccc(cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CNCCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CNCCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H13NO4/c13-10(14)5-6-12-7-8-1-3-9(4-2-8)11(15)16/h1-4,12H,5-7H2,(H,13,14)(H,15,16) |
| InChIKey | InChI | 1.03 | DRKHULAQAPAOAI-UHFFFAOYSA-N |
