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C11H9NO4 | Cheminformatics

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

Molecular Formula : C11H9NO4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C11H9NO4

Smiles : [O-][N+](c1ccc(/C=C(\CCO2)/C2=O)cc1)=O

InChI : InChI=1S/C11H9NO4/c13-11-9(5-6-16-11)7-8-1-3-10(4-2-8)12(14)15/h1-4,7H,5-6H2

InChIK : IYGVSTGAXJZLHE-UHFFFAOYSA-N

TotalMolweight : 219.195

Molweight : 219.195

MonoisotopicMass : 219.053159

CLogP : 0.8054

CLogS : -2.827

H Acceptors : 5

TotalSurfaceArea : 163.41

Relative PSA : 0.32715

PolarSurfaceArea : 72.12

Druglikeness : -4.6536

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.625

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 4

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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