4-[[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]amino]benzonitrile
Formula:C15H9N3ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
4-[[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]amino]benzonitrile is a drug-like molecule.
| MolName | 4-[[(E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethenyl]amino]benzonitrile |
| MolecularFormula | C15H9N3ClF3 |
| Smiles | N#Cc(cc1)ccc1N/C=C/c(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C15H9ClF3N3/c16-13-7-11(15(17,18)19)9-22-14(13)5-6-21-12-3-1-10(8-20)2-4-12/h1-7,9,21H |
| InChIK | OSRASUFTMZYLBW-UHFFFAOYSA-N |
| TotalMolweight | 323.704 |
| Molweight | 323.704 |
| MonoisotopicMass | 323.043708 |
| CLogP | 3.3803 |
| CLogS | -5.214 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 236.33 |
| Relative PSA | 0.15229 |
| PolarSurfaceArea | 48.71 |
| Druglikeness | -12.07 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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