SE5
Summary
| Name: | 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid |
| Formula: | C13 H12 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 249.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17) |
| InChIKey | InChI | 1.03 | JXYKONJPFAHRTG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl |
