1-(2-fluorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium
Molecular Formula : C19H21N3O2F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(2-fluorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium is a drug-like molecule.
MolName : 1-(2-fluorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazin-4-ium |
MolecularFormula : C19H21N3O2F |
Smiles : [O-][N+](c1c(/C=C/C[NH+](CC2)CCN2c(cccc2)c2F)cccc1)=O |
InChI : InChI=1S/C19H20FN3O2/c20-17-8-2-4-10-19(17)22-14-12-21(13-15-22)11-5-7-16-6-1-3-9-18(16)23(24)25/h1-10H,11-15H2/p+1 |
InChIK : XAHSMVJSIPDKOG-UHFFFAOYSA-O |
TotalMolweight : 342.393 |
Molweight : 342.393 |
MonoisotopicMass : 342.16178 |
CLogP : 2.0016 |
CLogS : -3.835 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 279.48 |
Relative PSA : 0.18449 |
PolarSurfaceArea : 53.5 |
Druglikeness : -4.6225 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
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 : 2 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |