MolName : (Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-fluorophenyl)methanimine |
MolecularFormula : C18H20N3ClF |
Smiles : Fc1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1 |
InChI : InChI=1S/C18H19ClFN3/c19-17-5-1-16(2-6-17)14-22-9-11-23(12-10-22)21-13-15-3-7-18(20)8-4-15/h1-8,13H,9-12,14H2/p+1 |
InChIK : KCOPYUDJMVHAEX-UHFFFAOYSA-O |
TotalMolweight : 332.829 |
Molweight : 332.829 |
MonoisotopicMass : 332.132977 |
CLogP : 1.6161 |
CLogS : -3.706 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 269.49 |
Relative PSA : 0.12115 |
PolarSurfaceArea : 20.04 |
Druglikeness : 2.5011 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.73913 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |