(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Molecular Formula : C20H22N2OBr | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
MolName : (4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C20H22N2OBr |
Smiles : O=C(c(cc1)ccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H21BrN2O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2/p+1 |
InChIK : BSNORFDHMYLWOT-UHFFFAOYSA-O |
TotalMolweight : 386.312 |
Molweight : 386.312 |
MonoisotopicMass : 385.091549 |
CLogP : 2.2381 |
CLogS : -3.502 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 285.84 |
Relative PSA : 0.11958 |
PolarSurfaceArea : 24.75 |
Druglikeness : 1.1516 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.70833 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |