(E)-3-(furan-2-yl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Formula:C15H8NO2F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(furan-2-yl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(furan-2-yl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile |
| MolecularFormula | C15H8NO2F3 |
| Smiles | N#C/C(/C(c1cccc(C(F)(F)F)c1)=O)=C\c1ccco1 |
| InChI | InChI=1S/C15H8F3NO2/c16-15(17,18)12-4-1-3-10(7-12)14(20)11(9-19)8-13-5-2-6-21-13/h1-8H |
| InChIK | XSQJWBCAHOGLOQ-UHFFFAOYSA-N |
| TotalMolweight | 291.228 |
| Molweight | 291.228 |
| MonoisotopicMass | 291.050713 |
| CLogP | 3.1928 |
| CLogS | -4.572 |
| H Acceptors | 3 |
| TotalSurfaceArea | 216.34 |
| Relative PSA | 0.18818 |
| PolarSurfaceArea | 54 |
| Druglikeness | -11.168 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(furan-2-yl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile | 2 - (E)-3-(furan-2-yl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off