MolName : 2-benzyl-5-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydropyrazole |
MolecularFormula : C16H16N2S |
Smiles : C(c1ccccc1)N(CC1)N=C1/C=C/c1cccs1 |
InChI : InChI=1S/C16H16N2S/c1-2-5-14(6-3-1)13-18-11-10-15(17-18)8-9-16-7-4-12-19-16/h1-9,12H,10-11,13H2 |
InChIK : RDXBFNBAENVQDG-UHFFFAOYSA-N |
TotalMolweight : 268.383 |
Molweight : 268.383 |
MonoisotopicMass : 268.103418 |
CLogP : 3.4902 |
CLogS : -3.719 |
H Acceptors : 2 |
TotalSurfaceArea : 216.51 |
Relative PSA : 0.1636 |
PolarSurfaceArea : 43.84 |
Druglikeness : 5.3663 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68421 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |