1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
Molecular Formula : C20H22N2F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is a drug-like molecule.
MolName : 1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium |
MolecularFormula : C20H22N2F3 |
Smiles : FC(c1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1)(F)F |
InChI : InChI=1S/C20H21F3N2/c21-20(22,23)18-9-4-10-19(16-18)25-14-12-24(13-15-25)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1 |
InChIK : KFONMTOGIJOUDV-UHFFFAOYSA-O |
TotalMolweight : 347.403 |
Molweight : 347.403 |
MonoisotopicMass : 347.173507 |
CLogP : 2.3559 |
CLogS : -3.839 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 278.92 |
Relative PSA : 0.075792 |
PolarSurfaceArea : 7.68 |
Druglikeness : -5.5896 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |