(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
Molecular Formula : C20H22N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
MolName : (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one |
MolecularFormula : C20H22N3O3 |
Smiles : [O-][N+](c1c(/C=C/C(N2CC[NH+](Cc3ccccc3)CC2)=O)cccc1)=O |
InChI : InChI=1S/C20H21N3O3/c24-20(11-10-18-8-4-5-9-19(18)23(25)26)22-14-12-21(13-15-22)16-17-6-2-1-3-7-17/h1-11H,12-16H2/p+1 |
InChIK : BXKHMHZEBAUFHU-UHFFFAOYSA-O |
TotalMolweight : 352.413 |
Molweight : 352.413 |
MonoisotopicMass : 352.166117 |
CLogP : 1.4741 |
CLogS : -2.981 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 290.88 |
Relative PSA : 0.22208 |
PolarSurfaceArea : 70.57 |
Druglikeness : -3.1121 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.61538 |
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 : |