MolName : (E)-4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobut-2-enoate |
MolecularFormula : C15H18N2O3 |
Smiles : [O-]C(/C=C/C(N1CC[NH+](Cc2ccccc2)CC1)=O)=O |
InChI : InChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20) |
InChIK : KWZMBXGHLUWDGJ-UHFFFAOYSA-N |
TotalMolweight : 274.319 |
Molweight : 274.319 |
MonoisotopicMass : 274.131743 |
CLogP : -2.073 |
CLogS : -0.768 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 232.73 |
Relative PSA : 0.26425 |
PolarSurfaceArea : 64.88 |
Druglikeness : 1.9108 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
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 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |