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C16H13O3ClS (E)-1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one | Chemryt

(E)-1-(4-chlorophenyl)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]prop-2-en-1-one

Molecular Formula : C16H13O3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

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

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

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