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C17H13O3Cl | Cheminformatics

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

Molecular Formula : C17H13O3Cl | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-3-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C17H13O3Cl

Smiles : O=C(/C=C/c(cccc1)c1Cl)c(cc1)cc2c1OCCO2

InChI : InChI=1S/C17H13ClO3/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2

InChIK : RQRVAPQKPPIFGH-UHFFFAOYSA-N

TotalMolweight : 300.74

Molweight : 300.74

MonoisotopicMass : 300.055322

CLogP : 3.8886

CLogS : -4.758

H Acceptors : 3

TotalSurfaceArea : 226.71

Relative PSA : 0.14574

PolarSurfaceArea : 35.53

Druglikeness : -6.9139

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61905

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

StereoCon :

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