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C17H11O3Cl3 | Cheminformatics
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

Molecular Formula : C17H11O3Cl3 | Mutagenic : low | Tumorigenic : low | Reproductive Effective : high |
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is not a drug-like molecule.

MolName : (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

MolecularFormula : C17H11O3Cl3

Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c(c(Cl)c1Cl)ccc1Cl

InChI : InChI=1S/C17H11Cl3O3/c18-12-4-3-11(16(19)17(12)20)13(21)5-1-10-2-6-14-15(9-10)23-8-7-22-14/h1-6,9H,7-8H2

InChIK : APVANJIQULDCOO-UHFFFAOYSA-N

TotalMolweight : 369.63

Molweight : 369.63

MonoisotopicMass : 367.977376

CLogP : 5.1006

CLogS : -6.23

H Acceptors : 3

TotalSurfaceArea : 257.55

Relative PSA : 0.12829

PolarSurfaceArea : 35.53

Druglikeness : -6.9139

Mutagenic : low

Tumorigenic : low

Reproductive Effective : high

Irritant : high

Nasty Functions : polyhalo aromatic ring

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

StereoCon :

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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
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