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C11H8O2Cl2 | Cheminformatics

(3E)-3-[(3,4-dichlorophenyl)methylidene]oxolan-2-one

Molecular Formula : C11H8O2Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[(3,4-dichlorophenyl)methylidene]oxolan-2-one

MolecularFormula : C11H8O2Cl2

Smiles : O=C1OCC/C1=C\c(cc1)cc(Cl)c1Cl

InChI : InChI=1S/C11H8Cl2O2/c12-9-2-1-7(6-10(9)13)5-8-3-4-15-11(8)14/h1-2,5-6H,3-4H2

InChIK : GXAOMEIKLWDKJM-UHFFFAOYSA-N

TotalMolweight : 243.089

Molweight : 243.089

MonoisotopicMass : 241.990134

CLogP : 2.939

CLogS : -3.839

H Acceptors : 2

TotalSurfaceArea : 170.58

Relative PSA : 0.13507

PolarSurfaceArea : 26.3

Druglikeness : 0.41096

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

StereoCon :

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