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C17H13O3F3S | Cheminformatics
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(E)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Molecular Formula : C17H13O3F3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-[3-(1,3-dioxolan-2-yl)thiophen-2-yl]-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

MolecularFormula : C17H13O3F3S

Smiles : O=C(/C=C/c1c(C2OCCO2)ccs1)c1cc(C(F)(F)F)ccc1

InChI : InChI=1S/C17H13F3O3S/c18-17(19,20)12-3-1-2-11(10-12)14(21)4-5-15-13(6-9-24-15)16-22-7-8-23-16/h1-6,9-10,16H,7-8H2

InChIK : CZTDQOJHSWOWPF-UHFFFAOYSA-N

TotalMolweight : 354.347

Molweight : 354.347

MonoisotopicMass : 354.053749

CLogP : 3.3744

CLogS : -4.595

H Acceptors : 3

TotalSurfaceArea : 249.19

Relative PSA : 0.21429

PolarSurfaceArea : 63.77

Druglikeness : -11.547

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54167

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 4

StereoCon :

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