4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate
Molecular Formula : C19H20N3O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
MolName : 4-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]benzoate |
MolecularFormula : C19H20N3O2Cl |
Smiles : [O-]C(c1ccc(/C=N\N2CC[NH+](Cc(cc3)ccc3Cl)CC2)cc1)=O |
InChI : InChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25) |
InChIK : LFOYZXLHRKOCDJ-UHFFFAOYSA-N |
TotalMolweight : 357.84 |
Molweight : 357.84 |
MonoisotopicMass : 357.124404 |
CLogP : 0.2392 |
CLogS : -3.405 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 288.42 |
Relative PSA : 0.20793 |
PolarSurfaceArea : 60.17 |
Druglikeness : 3.75 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.72 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |