J6H
Summary
| Name: | (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid |
| Formula: | C14 H12 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 277.703 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | RZFNRBHPNHJUJR-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2 |
| SMILES | CACTVS | 3.385 | OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl |
