MolName : (Z)-1-(3-bromophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C18H20N3BrCl |
Smiles : Clc1c(C[NH+](CC2)CCN2/N=C\c2cccc(Br)c2)cccc1 |
InChI : InChI=1S/C18H19BrClN3/c19-17-6-3-4-15(12-17)13-21-23-10-8-22(9-11-23)14-16-5-1-2-7-18(16)20/h1-7,12-13H,8-11,14H2/p+1 |
InChIK : ZXHYQEINBUZJTD-UHFFFAOYSA-O |
TotalMolweight : 393.735 |
Molweight : 393.735 |
MonoisotopicMass : 392.05291 |
CLogP : 2.2405 |
CLogS : -4.226 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 281.77 |
Relative PSA : 0.11587 |
PolarSurfaceArea : 20.04 |
Druglikeness : 2.0511 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.65217 |
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 : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |