MolName : (Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]methanimine |
MolecularFormula : C19H21N3F3 |
Smiles : FC(c1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1)(F)F |
InChI : InChI=1S/C19H20F3N3/c20-19(21,22)18-8-6-16(7-9-18)14-23-25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/p+1 |
InChIK : UCWWPUJMPSQTMM-UHFFFAOYSA-O |
TotalMolweight : 348.391 |
Molweight : 348.391 |
MonoisotopicMass : 348.168756 |
CLogP : 1.7576 |
CLogS : -3.434 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 277.18 |
Relative PSA : 0.11779 |
PolarSurfaceArea : 20.04 |
Druglikeness : -3.3402 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.68 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |