A1DOC
Summary
| Name: | 3-(5-chloro-1-methyl-1H-1,3-benzimidazol-2-yl)propanoic acid |
| Formula: | C11 H11 Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 238.67 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 3-(5-chloro-1-methyl-1H-1,3-benzimidazol-2-yl)propanoic acid |
| OpenEye OEToolkits | 3.1.0.0 | 3-(5-chloranyl-1-methyl-benzimidazol-2-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCc1nc2cc(Cl)ccc2n1C |
| InChI | InChI | 1.06 | InChI=1S/C11H11ClN2O2/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16) |
| InChIKey | InChI | 1.06 | DCKIVTPNGMSVGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(CCC(O)=O)nc2cc(Cl)ccc12 |
| SMILES | CACTVS | 3.385 | Cn1c(CCC(O)=O)nc2cc(Cl)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c2ccc(cc2nc1CCC(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c2ccc(cc2nc1CCC(=O)O)Cl |
