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C13H8N2O6 | Cheminformatics
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(E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

Molecular Formula : C13H8N2O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(5-nitrofuran-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

MolecularFormula : C13H8N2O6

Smiles : [O-][N+](c1ccc(C(/C=C/c2cccc([N+]([O-])=O)c2)=O)o1)=O

InChI : InChI=1S/C13H8N2O6/c16-11(12-6-7-13(21-12)15(19)20)5-4-9-2-1-3-10(8-9)14(17)18/h1-8H

InChIK : LBAWXTJNRZSULI-UHFFFAOYSA-N

TotalMolweight : 288.215

Molweight : 288.215

MonoisotopicMass : 288.038238

CLogP : 1.0007

CLogS : -4.967

H Acceptors : 8

TotalSurfaceArea : 214.3

Relative PSA : 0.41059

PolarSurfaceArea : 121.85

Druglikeness : -2.0536

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61905

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 2

AcidicOxygens : 2

StereoCon :

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