(Z)-3-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C16H9N2O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-3-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C16H9N2O2F3 |
| Smiles | N#C/C(/c1cccc(C(F)(F)F)c1)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C16H9F3N2O2/c17-16(18,19)14-5-2-4-12(9-14)13(10-20)7-11-3-1-6-15(8-11)21(22)23/h1-9H |
| InChIK | JEBIJCUEWSLMKI-UHFFFAOYSA-N |
| TotalMolweight | 318.253 |
| Molweight | 318.253 |
| MonoisotopicMass | 318.061612 |
| CLogP | 3.2593 |
| CLogS | -4.867 |
| H Acceptors | 4 |
| TotalSurfaceArea | 232.57 |
| Relative PSA | 0.1891 |
| PolarSurfaceArea | 69.61 |
| Druglikeness | -17.428 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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