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C17H12O4Cl2 | Cheminformatics
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(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Molecular Formula : C17H12O4Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : high |
(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

MolecularFormula : C17H12O4Cl2

Smiles : Oc(c(C(/C=C/c(cc1)cc2c1OCCO2)=O)cc(Cl)c1)c1Cl

InChI : InChI=1S/C17H12Cl2O4/c18-11-8-12(17(21)13(19)9-11)14(20)3-1-10-2-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,21H,5-6H2

InChIK : GLNBFKYBWUXCLZ-UHFFFAOYSA-N

TotalMolweight : 351.184

Molweight : 351.184

MonoisotopicMass : 350.011264

CLogP : 4.1489

CLogS : -5.198

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 248.48

Relative PSA : 0.18569

PolarSurfaceArea : 55.76

Druglikeness : -6.8665

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.56522

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 : 5

StereoCon :

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1 - (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
2 - (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
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