I2B
Summary
| Name: | (2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile |
| Formula: | C15 H12 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 273.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H12ClNO2/c16-15-8-13(19)5-6-14(15)11(9-17)7-10-1-3-12(18)4-2-10/h1-6,8,11,18-19H,7H2/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | PQFVBUHUFFSLPG-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(C[C@H](C#N)c2ccc(O)cc2Cl)cc1 |
| SMILES | CACTVS | 3.385 | Oc1ccc(C[CH](C#N)c2ccc(O)cc2Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@H](C#N)c2ccc(cc2Cl)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O |
