1-(4-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium
Molecular Formula : C19H21N3O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(4-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium is a drug-like molecule.
MolName : 1-(4-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium |
MolecularFormula : C19H21N3O2Cl |
Smiles : [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c(cc2)ccc2Cl)cccc1)=O |
InChI : InChI=1S/C19H20ClN3O2/c20-17-7-9-18(10-8-17)22-14-12-21(13-15-22)11-3-5-16-4-1-2-6-19(16)23(24)25/h1-10H,11-15H2/p+1 |
InChIK : JQFICDCEDFRQTJ-UHFFFAOYSA-O |
TotalMolweight : 358.848 |
Molweight : 358.848 |
MonoisotopicMass : 358.132229 |
CLogP : 2.5068 |
CLogS : -4.257 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 288.55 |
Relative PSA : 0.17869 |
PolarSurfaceArea : 53.5 |
Druglikeness : -3.2307 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.64 |
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 : 7 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |