MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[2-(trifluoromethyl)phenyl]methanimine |
MolecularFormula : C23H23N3F3 |
Smiles : FC(c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)(F)F |
InChI : InChI=1S/C23H22F3N3/c24-23(25,26)22-11-4-2-7-19(22)16-27-29-14-12-28(13-15-29)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/p+1 |
InChIK : GVKUGPCEFUYALX-UHFFFAOYSA-O |
TotalMolweight : 398.451 |
Molweight : 398.451 |
MonoisotopicMass : 398.184406 |
CLogP : 2.952 |
CLogS : -5.04 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 311.78 |
Relative PSA : 0.10472 |
PolarSurfaceArea : 20.04 |
Druglikeness : -3.3402 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.55172 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |