MolName : (Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,3-dichlorophenyl)methanimine |
MolecularFormula : C18H19N3Cl3 |
Smiles : Clc1c(C[NH+](CC2)CCN2/N=C\c2cccc(Cl)c2Cl)cccc1 |
InChI : InChI=1S/C18H18Cl3N3/c19-16-6-2-1-4-15(16)13-23-8-10-24(11-9-23)22-12-14-5-3-7-17(20)18(14)21/h1-7,12H,8-11,13H2/p+1 |
InChIK : LRXTUODYFGSZOW-UHFFFAOYSA-O |
TotalMolweight : 383.729 |
Molweight : 383.729 |
MonoisotopicMass : 382.064453 |
CLogP : 2.7273 |
CLogS : -4.864 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 293.98 |
Relative PSA : 0.11106 |
PolarSurfaceArea : 20.04 |
Druglikeness : 3.8411 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |