MolName : (E)-1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one |
MolecularFormula : C16H13O3ClS |
Smiles : O=C(/C=C/c1c(C2OCCO2)ccs1)c(cc1)ccc1Cl |
InChI : InChI=1S/C16H13ClO3S/c17-12-3-1-11(2-4-12)14(18)5-6-15-13(7-10-21-15)16-19-8-9-20-16/h1-7,10,16H,8-9H2 |
InChIK : PTGGSRHFJQGPLB-UHFFFAOYSA-N |
TotalMolweight : 320.795 |
Molweight : 320.795 |
MonoisotopicMass : 320.027392 |
CLogP : 3.1321 |
CLogS : -4.553 |
H Acceptors : 3 |
TotalSurfaceArea : 235.15 |
Relative PSA : 0.22709 |
PolarSurfaceArea : 63.77 |
Druglikeness : -4.2757 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : |