[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,5-bis(trifluoromethyl)benzoate
Molecular Formula : C18H9O3ClF6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,5-bis(trifluoromethyl)benzoate is not a drug-like molecule.
MolName : [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl] 3,5-bis(trifluoromethyl)benzoate |
MolecularFormula : C18H9O3ClF6 |
Smiles : O=C(/C=C/OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=O)c(cc1)ccc1Cl |
InChI : InChI=1S/C18H9ClF6O3/c19-14-3-1-10(2-4-14)15(26)5-6-28-16(27)11-7-12(17(20,21)22)9-13(8-11)18(23,24)25/h1-9H |
InChIK : VVZGGVJUOAYIRQ-UHFFFAOYSA-N |
TotalMolweight : 422.707 |
Molweight : 422.707 |
MonoisotopicMass : 422.01444 |
CLogP : 5.0431 |
CLogS : -6.159 |
H Acceptors : 3 |
TotalSurfaceArea : 279.36 |
Relative PSA : 0.12915 |
PolarSurfaceArea : 43.37 |
Druglikeness : -7.5936 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53571 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 10 |
StereoCon : |