MolName : 4-(4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole |
MolecularFormula : C22H23N3FS |
Smiles : Fc(cc1)ccc1-c1csc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n1 |
InChI : InChI=1S/C22H22FN3S/c23-20-10-8-19(9-11-20)21-17-27-22(24-21)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,17H,12-16H2/p+1 |
InChIK : VJTZZMJRLADZRZ-UHFFFAOYSA-O |
TotalMolweight : 380.51 |
Molweight : 380.51 |
MonoisotopicMass : 380.15967 |
CLogP : 2.9839 |
CLogS : -4.886 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 310.27 |
Relative PSA : 0.16911 |
PolarSurfaceArea : 48.81 |
Druglikeness : 2.1565 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7037 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |