MolName : (Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-3-phenylprop-2-en-1-imine |
MolecularFormula : C20H24N3 |
Smiles : C(c1ccccc1)[NH+](CC1)CCN1/N=C\C=C\c1ccccc1 |
InChI : InChI=1S/C20H23N3/c1-3-8-19(9-4-1)12-7-13-21-23-16-14-22(15-17-23)18-20-10-5-2-6-11-20/h1-13H,14-18H2/p+1 |
InChIK : IUYKBDHNKXPWCD-UHFFFAOYSA-O |
TotalMolweight : 306.432 |
Molweight : 306.432 |
MonoisotopicMass : 306.197022 |
CLogP : 0.9276 |
CLogS : -2.948 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 274.22 |
Relative PSA : 0.11906 |
PolarSurfaceArea : 20.04 |
Druglikeness : 3.7968 |
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 : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |