3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile
Molecular Formula : C16H20N3O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile is a drug-like molecule.
MolName : 3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanenitrile |
MolecularFormula : C16H20N3O |
Smiles : N#CCC(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
InChI : InChI=1S/C16H19N3O/c17-9-8-16(20)19-13-11-18(12-14-19)10-4-7-15-5-2-1-3-6-15/h1-7H,8,10-14H2/p+1 |
InChIK : WCZCTBJSMZYQFT-UHFFFAOYSA-O |
TotalMolweight : 270.355 |
Molweight : 270.355 |
MonoisotopicMass : 270.160637 |
CLogP : -0.2309 |
CLogS : -1.916 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 242.92 |
Relative PSA : 0.19653 |
PolarSurfaceArea : 48.54 |
Druglikeness : -4.2612 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |