(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Molecular Formula : C20H22N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
MolName : (3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C20H22N3O3 |
Smiles : [O-][N+](c1cc(C(N2CC[NH+](C/C=C/c3ccccc3)CC2)=O)ccc1)=O |
InChI : InChI=1S/C20H21N3O3/c24-20(18-9-4-10-19(16-18)23(25)26)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1 |
InChIK : NECSOLNWRBGVFQ-UHFFFAOYSA-O |
TotalMolweight : 352.413 |
Molweight : 352.413 |
MonoisotopicMass : 352.166117 |
CLogP : 1.9061 |
CLogS : -3.128 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 290.88 |
Relative PSA : 0.22208 |
PolarSurfaceArea : 70.57 |
Druglikeness : -1.8784 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |