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C11H9NO2Cl2 | Cheminformatics

(3E)-3-[(2-amino-4,5-dichlorophenyl)methylidene]oxolan-2-one

Molecular Formula : C11H9NO2Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[(2-amino-4,5-dichlorophenyl)methylidene]oxolan-2-one

MolecularFormula : C11H9NO2Cl2

Smiles : Nc(c(/C=C(\CCO1)/C1=O)c1)cc(Cl)c1Cl

InChI : InChI=1S/C11H9Cl2NO2/c12-8-4-7(10(14)5-9(8)13)3-6-1-2-16-11(6)15/h3-5H,1-2,14H2

InChIK : ILNUBRZJHSPGMZ-UHFFFAOYSA-N

TotalMolweight : 258.103

Molweight : 258.103

MonoisotopicMass : 257.001033

CLogP : 2.2617

CLogS : -3.915

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 179.1

Relative PSA : 0.2139

PolarSurfaceArea : 52.32

Druglikeness : 0.61393

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Amines : 1

Aromatic Amines : 1

StereoCon :

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