(Z)-3-(5-nitrothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C14H7N2O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(5-nitrothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(5-nitrothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C14H7N2O2F3S |
| Smiles | N#C/C(/c1cc(C(F)(F)F)ccc1)=C\c1ccc([N+]([O-])=O)s1 |
| InChI | InChI=1S/C14H7F3N2O2S/c15-14(16,17)11-3-1-2-9(6-11)10(8-18)7-12-4-5-13(22-12)19(20)21/h1-7H |
| InChIK | NPJBGEWFIMFYDV-UHFFFAOYSA-N |
| TotalMolweight | 324.282 |
| Molweight | 324.282 |
| MonoisotopicMass | 324.018032 |
| CLogP | 3.3155 |
| CLogS | -5.027 |
| H Acceptors | 4 |
| TotalSurfaceArea | 228.51 |
| Relative PSA | 0.28156 |
| PolarSurfaceArea | 97.85 |
| Druglikeness | -15.751 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-3-(5-nitrothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile | 2 - (Z)-3-(5-nitrothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off