4-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
Molecular Formula : C19H21N3O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate is a drug-like molecule.
MolName : 4-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate |
MolecularFormula : C19H21N3O2 |
Smiles : [O-]C(c1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1)=O |
InChI : InChI=1S/C19H21N3O2/c23-19(24)18-8-6-16(7-9-18)14-20-22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,23,24) |
InChIK : KYBFUYQQXLMPPJ-UHFFFAOYSA-N |
TotalMolweight : 323.395 |
Molweight : 323.395 |
MonoisotopicMass : 323.163377 |
CLogP : -0.3668 |
CLogS : -2.669 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 273 |
Relative PSA : 0.21967 |
PolarSurfaceArea : 60.17 |
Druglikeness : 3.7208 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.70833 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
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 : |