2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone
Molecular Formula : C21H25N2O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone is a drug-like molecule.
MolName : 2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethanone |
MolecularFormula : C21H25N2O2 |
Smiles : O=C(COc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C21H24N2O2/c24-21(18-25-20-11-5-2-6-12-20)23-16-14-22(15-17-23)13-7-10-19-8-3-1-4-9-19/h1-12H,13-18H2/p+1 |
InChIK : QUYBWLZKZHSABQ-UHFFFAOYSA-O |
TotalMolweight : 337.442 |
Molweight : 337.442 |
MonoisotopicMass : 337.191603 |
CLogP : 1.0878 |
CLogS : -2.448 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 290.97 |
Relative PSA : 0.15184 |
PolarSurfaceArea : 33.98 |
Druglikeness : 2.8871 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
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 |
StereoCon : |