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C14H6NOCl5S | Cheminformatics
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(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one

Molecular Formula : C14H6NOCl5S | Mutagenic : high | Tumorigenic : none | Reproductive Effective : low |
(E)-1-(4-chlorophenyl)-3-(2,3,5,6-tetrachloropyridin-4-yl)sulfanylprop-2-en-1-one is not a drug-like molecule.

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

MolecularFormula : C14H6NOCl5S

Smiles : O=C(/C=C/Sc(c(Cl)c(nc1Cl)Cl)c1Cl)c(cc1)ccc1Cl

InChI : InChI=1S/C14H6Cl5NOS/c15-8-3-1-7(2-4-8)9(21)5-6-22-12-10(16)13(18)20-14(19)11(12)17/h1-6H

InChIK : KVQXSYNQTRCZHV-UHFFFAOYSA-N

TotalMolweight : 413.539

Molweight : 413.539

MonoisotopicMass : 410.861269

CLogP : 5.5742

CLogS : -6.639

H Acceptors : 2

TotalSurfaceArea : 270.62

Relative PSA : 0.15335

PolarSurfaceArea : 55.26

Druglikeness : 0.5825

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