3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol
Molecular Formula : C18H21N3OCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol is a drug-like molecule.
MolName : 3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol |
MolecularFormula : C18H21N3OCl |
Smiles : Oc1cccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)c1 |
InChI : InChI=1S/C18H20ClN3O/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(23)12-16/h1-7,12-13,23H,8-11,14H2/p+1 |
InChIK : JVPGCENVDPAAFH-UHFFFAOYSA-O |
TotalMolweight : 330.838 |
Molweight : 330.838 |
MonoisotopicMass : 330.137314 |
CLogP : 1.1696 |
CLogS : -3.096 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 269.49 |
Relative PSA : 0.16977 |
PolarSurfaceArea : 40.27 |
Druglikeness : 3.6962 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.69565 |
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 : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |