MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-[2-(trifluoromethyl)phenyl]methanimine |
MolecularFormula : C19H20N3ClF3 |
Smiles : FC(c1c(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cccc1)(F)F |
InChI : InChI=1S/C19H19ClF3N3/c20-17-7-5-15(6-8-17)14-25-9-11-26(12-10-25)24-13-16-3-1-2-4-18(16)19(21,22)23/h1-8,13H,9-12,14H2/p+1 |
InChIK : GHTFIZNFTPPURX-UHFFFAOYSA-O |
TotalMolweight : 382.836 |
Molweight : 382.836 |
MonoisotopicMass : 382.129783 |
CLogP : 2.3636 |
CLogS : -4.17 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 292.6 |
Relative PSA : 0.11159 |
PolarSurfaceArea : 20.04 |
Druglikeness : -3.3489 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.61538 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |