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C11H7NO4Cl2 | Cheminformatics

(3E)-3-[(4,5-dichloro-2-nitrophenyl)methylidene]oxolan-2-one

Molecular Formula : C11H7NO4Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C11H7NO4Cl2

Smiles : [O-][N+](c(c(/C=C(\CCO1)/C1=O)c1)cc(Cl)c1Cl)=O

InChI : InChI=1S/C11H7Cl2NO4/c12-8-4-7(3-6-1-2-18-11(6)15)10(14(16)17)5-9(8)13/h3-5H,1-2H2

InChIK : UZHPYJZUNXVQLB-UHFFFAOYSA-N

TotalMolweight : 288.086

Molweight : 288.086

MonoisotopicMass : 286.975213

CLogP : 2.0174

CLogS : -4.299

H Acceptors : 5

TotalSurfaceArea : 194.25

Relative PSA : 0.27521

PolarSurfaceArea : 72.12

Druglikeness : -4.5438

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 4

AcidicOxygens : 1

StereoCon :

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