MolName : (E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-3-thiophen-2-ylprop-2-en-1-one |
MolecularFormula : C20H23N2OS |
Smiles : O=C(/C=C/c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H22N2OS/c23-20(11-10-19-9-5-17-24-19)22-15-13-21(14-16-22)12-4-8-18-6-2-1-3-7-18/h1-11,17H,12-16H2/p+1 |
InChIK : UGGYTTRVSNBPIG-UHFFFAOYSA-O |
TotalMolweight : 339.482 |
Molweight : 339.482 |
MonoisotopicMass : 339.153108 |
CLogP : 1.7087 |
CLogS : -3.048 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 289.65 |
Relative PSA : 0.1883 |
PolarSurfaceArea : 52.99 |
Druglikeness : 3.4433 |
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 : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |