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C20H13O2F3S | Cheminformatics
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(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one

Molecular Formula : C20H13O2F3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one is not a drug-like molecule.

MolName : (E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one

MolecularFormula : C20H13O2F3S

Smiles : O=C(/C=C/c1ccc(-c(cc2)ccc2SC(F)F)o1)c(cc1)ccc1F

InChI : InChI=1S/C20H13F3O2S/c21-15-5-1-13(2-6-15)18(24)11-7-16-8-12-19(25-16)14-3-9-17(10-4-14)26-20(22)23/h1-12,20H

InChIK : TXDBONOAMUTFEN-UHFFFAOYSA-N

TotalMolweight : 374.381

Molweight : 374.381

MonoisotopicMass : 374.058834

CLogP : 6.2384

CLogS : -7.083

H Acceptors : 2

TotalSurfaceArea : 275.76

Relative PSA : 0.16188

PolarSurfaceArea : 55.51

Druglikeness : -0.90854

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.69231

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 5

StereoCon :

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