[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 4-(trifluoromethyl)benzoate
Formula:C22H13N2O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C22H13N2O2F3 |
| Smiles | N#C/C(/c1ncccc1)=C\c(cc1)ccc1OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C22H13F3N2O2/c23-22(24,25)18-8-6-16(7-9-18)21(28)29-19-10-4-15(5-11-19)13-17(14-26)20-3-1-2-12-27-20/h1-13H |
| InChIK | QPTSNNDGFGPGOV-UHFFFAOYSA-N |
| TotalMolweight | 394.351 |
| Molweight | 394.351 |
| MonoisotopicMass | 394.092912 |
| CLogP | 4.6645 |
| CLogS | -5.106 |
| H Acceptors | 4 |
| TotalSurfaceArea | 295.17 |
| Relative PSA | 0.16116 |
| PolarSurfaceArea | 62.98 |
| Druglikeness | -11.972 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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