(E)-3-(2-chlorophenyl)-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
Formula:C17H9NO2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile |
| MolecularFormula | C17H9NO2ClF3 |
| Smiles | N#C/C(/C(c(cc1)ccc1OC(F)(F)F)=O)=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C17H9ClF3NO2/c18-15-4-2-1-3-12(15)9-13(10-22)16(23)11-5-7-14(8-6-11)24-17(19,20)21/h1-9H |
| InChIK | IOEDXUFRQJVSRN-UHFFFAOYSA-N |
| TotalMolweight | 351.71 |
| Molweight | 351.71 |
| MonoisotopicMass | 351.02739 |
| CLogP | 4.8608 |
| CLogS | -5.871 |
| H Acceptors | 3 |
| TotalSurfaceArea | 252.07 |
| Relative PSA | 0.1452 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -11.75 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(2-chlorophenyl)-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile | 2 - (E)-3-(2-chlorophenyl)-2-[4-(trifluoromethoxy)benzoyl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off