3-chloro-2-[(E)-2-pyridin-3-ylethenyl]-5-(trifluoromethyl)pyridine
Formula:C13H8N2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-chloro-2-[(E)-2-pyridin-3-ylethenyl]-5-(trifluoromethyl)pyridine is a drug-like molecule.
| MolName | 3-chloro-2-[(E)-2-pyridin-3-ylethenyl]-5-(trifluoromethyl)pyridine |
| MolecularFormula | C13H8N2ClF3 |
| Smiles | FC(c1cc(Cl)c(/C=C/c2cnccc2)nc1)(F)F |
| InChI | InChI=1S/C13H8ClF3N2/c14-11-6-10(13(15,16)17)8-19-12(11)4-3-9-2-1-5-18-7-9/h1-8H |
| InChIK | KBYXWLOQANYBDT-UHFFFAOYSA-N |
| TotalMolweight | 284.668 |
| Molweight | 284.668 |
| MonoisotopicMass | 284.032809 |
| CLogP | 3.3731 |
| CLogS | -3.7 |
| H Acceptors | 2 |
| TotalSurfaceArea | 201.92 |
| Relative PSA | 0.10866 |
| PolarSurfaceArea | 25.78 |
| Druglikeness | -8.4815 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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