MolName : (Z)-1-(5-bromo-2-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C18H19N3BrClF |
Smiles : Fc(cc1)c(/C=N\N2CC[NH+](Cc(cccc3)c3Cl)CC2)cc1Br |
InChI : InChI=1S/C18H18BrClFN3/c19-16-5-6-18(21)15(11-16)12-22-24-9-7-23(8-10-24)13-14-3-1-2-4-17(14)20/h1-6,11-12H,7-10,13H2/p+1 |
InChIK : FELSYUPUGJRGQG-UHFFFAOYSA-O |
TotalMolweight : 411.725 |
Molweight : 411.725 |
MonoisotopicMass : 410.043488 |
CLogP : 2.3413 |
CLogS : -4.54 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 288.12 |
Relative PSA : 0.11332 |
PolarSurfaceArea : 20.04 |
Druglikeness : 0.71109 |
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 |