4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]benzonitrile
Formula:C15H8N2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]benzonitrile |
| MolecularFormula | C15H8N2ClF3 |
| Smiles | N#Cc1ccc(/C=C/c(ncc(C(F)(F)F)c2)c2Cl)cc1 |
| InChI | InChI=1S/C15H8ClF3N2/c16-13-7-12(15(17,18)19)9-21-14(13)6-5-10-1-3-11(8-20)4-2-10/h1-7,9H |
| InChIK | IMKNSSBIQXOMOC-UHFFFAOYSA-N |
| TotalMolweight | 308.69 |
| Molweight | 308.69 |
| MonoisotopicMass | 308.032809 |
| CLogP | 4.2096 |
| CLogS | -5.268 |
| H Acceptors | 2 |
| TotalSurfaceArea | 224.87 |
| Relative PSA | 0.10909 |
| PolarSurfaceArea | 36.68 |
| Druglikeness | -12.761 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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