MolName : 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-phenylpiperazin-1-ium |
MolecularFormula : C19H22N3O2 |
Smiles : [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c2ccccc2)cccc1)=O |
InChI : InChI=1S/C19H21N3O2/c23-22(24)19-11-5-4-7-17(19)8-6-12-20-13-15-21(16-14-20)18-9-2-1-3-10-18/h1-11H,12-16H2/p+1 |
InChIK : SOFKVGDWTVWCSW-UHFFFAOYSA-O |
TotalMolweight : 324.403 |
Molweight : 324.403 |
MonoisotopicMass : 324.171202 |
CLogP : 1.9008 |
CLogS : -3.521 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 273.13 |
Relative PSA : 0.18877 |
PolarSurfaceArea : 53.5 |
Druglikeness : -3.2825 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.625 |
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 : 7 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |