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C17H13O4Cl | Cheminformatics
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(E)-1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Molecular Formula : C17H13O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C17H13O4Cl

Smiles : Oc(cc(cc1)Cl)c1C(/C=C/c(cc1)cc2c1OCCO2)=O

InChI : InChI=1S/C17H13ClO4/c18-12-3-4-13(15(20)10-12)14(19)5-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10,20H,7-8H2

InChIK : HXPUNVAMLYFSLK-UHFFFAOYSA-N

TotalMolweight : 316.739

Molweight : 316.739

MonoisotopicMass : 316.050237

CLogP : 3.5429

CLogS : -4.462

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 233.06

Relative PSA : 0.19797

PolarSurfaceArea : 55.76

Druglikeness : -6.8665

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 5

Electronegative Atoms : 5

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