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C9H7NO4S | Cheminformatics

(3E)-3-[(2-nitrothiophen-3-yl)methylidene]oxolan-2-one

Molecular Formula : C9H7NO4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3E)-3-[(2-nitrothiophen-3-yl)methylidene]oxolan-2-one

MolecularFormula : C9H7NO4S

Smiles : [O-][N+](c1c(/C=C(\CCO2)/C2=O)ccs1)=O

InChI : InChI=1S/C9H7NO4S/c11-9-7(1-3-14-9)5-6-2-4-15-8(6)10(12)13/h2,4-5H,1,3H2

InChIK : OGFNQUODCRYAII-UHFFFAOYSA-N

TotalMolweight : 225.224

Molweight : 225.224

MonoisotopicMass : 225.009579

CLogP : 0.7794

CLogS : -2.877

H Acceptors : 5

TotalSurfaceArea : 159.35

Relative PSA : 0.46326

PolarSurfaceArea : 100.36

Druglikeness : -4.1859

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.53333

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 4

AcidicOxygens : 1

StereoCon :

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