MolName : 4-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-1,3-thiazole |
MolecularFormula : C22H24N3S |
Smiles : C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1nc(-c2ccccc2)cs1 |
InChI : InChI=1S/C22H23N3S/c1-3-8-19(9-4-1)10-7-13-24-14-16-25(17-15-24)22-23-21(18-26-22)20-11-5-2-6-12-20/h1-12,18H,13-17H2/p+1 |
InChIK : DYCSXVJWWWGHHQ-UHFFFAOYSA-O |
TotalMolweight : 362.52 |
Molweight : 362.52 |
MonoisotopicMass : 362.169092 |
CLogP : 2.8831 |
CLogS : -4.572 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 303.92 |
Relative PSA : 0.17264 |
PolarSurfaceArea : 48.81 |
Druglikeness : 3.4965 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
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 : |