2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
Molecular Formula : C21H24N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone is a drug-like molecule.
MolName : 2-(4-nitrophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
MolecularFormula : C21H24N3O3 |
Smiles : [O-][N+](c1ccc(CC(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)cc1)=O |
InChI : InChI=1S/C21H23N3O3/c25-21(17-19-8-10-20(11-9-19)24(26)27)23-15-13-22(14-16-23)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/p+1 |
InChIK : FHTCCXVIZMFBSW-UHFFFAOYSA-O |
TotalMolweight : 366.44 |
Molweight : 366.44 |
MonoisotopicMass : 366.181767 |
CLogP : 1.9042 |
CLogS : -3.093 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 304.64 |
Relative PSA : 0.21205 |
PolarSurfaceArea : 70.57 |
Druglikeness : -1.8412 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.7037 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |