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C14H6NOCl4FS | Cheminformatics
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(E)-1-(4-fluorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one

Molecular Formula : C14H6NOCl4FS | Mutagenic : high | Tumorigenic : none | Reproductive Effective : low |
(E)-1-(4-fluorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one is not a drug-like molecule.

MolName : (E)-1-(4-fluorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one

MolecularFormula : C14H6NOCl4FS

Smiles : O=C(/C=C/Sc(c(Cl)c(nc1Cl)Cl)c1Cl)c(cc1)ccc1F

InChI : InChI=1S/C14H6Cl4FNOS/c15-10-12(11(16)14(18)20-13(10)17)22-6-5-9(21)7-1-3-8(19)4-2-7/h1-6H

InChIK : KNMJBZZTSLGPNW-UHFFFAOYSA-N

TotalMolweight : 397.084

Molweight : 397.084

MonoisotopicMass : 394.89082

CLogP : 5.069

CLogS : -6.217

H Acceptors : 2

TotalSurfaceArea : 261.55

Relative PSA : 0.15867

PolarSurfaceArea : 55.26

Druglikeness : -0.7575

Mutagenic : high

Tumorigenic : none

Reproductive Effective : low

Irritant : low

Nasty Functions : polyhalo aromatic ring

Shape Index : 0.59091

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 6

Aromatic Nitrogens : 1

StereoCon :

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1 - (E)-1-(4-fluorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one
2 - (E)-1-(4-fluorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one
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