MolName : (3-chloro-1-benzothiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
MolecularFormula : C22H22N2OClS |
Smiles : O=C(c(sc1c2cccc1)c2Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C22H21ClN2OS/c23-20-18-10-4-5-11-19(18)27-21(20)22(26)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/p+1 |
InChIK : LEVUCLUGMBGBKJ-UHFFFAOYSA-O |
TotalMolweight : 397.949 |
Molweight : 397.949 |
MonoisotopicMass : 397.114135 |
CLogP : 3.0401 |
CLogS : -4.753 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 313.17 |
Relative PSA : 0.17415 |
PolarSurfaceArea : 52.99 |
Druglikeness : 4.3713 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 3-halo-enone |
Shape Index : 0.62963 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
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 |