XMS
Summary
| Name: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
| Formula: | C16 H14 Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 315.754 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | LCHKWRPFWJXZAW-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl |
