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C12H8N4O6 | Cheminformatics
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5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione

Molecular Formula : C12H8N4O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione is a drug-like molecule.

MolName : 5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione

MolecularFormula : C12H8N4O6

Smiles : [O-][N+](c1cccc(/C=C/C(NC(NC2=O)=O)=C2[N+]([O-])=O)c1)=O

InChI : InChI=1S/C12H8N4O6/c17-11-10(16(21)22)9(13-12(18)14-11)5-4-7-2-1-3-8(6-7)15(19)20/h1-6H,(H2,13,14,17,18)

InChIK : VFQZTECEWXARRE-UHFFFAOYSA-N

TotalMolweight : 304.218

Molweight : 304.218

MonoisotopicMass : 304.044386

CLogP : -0.6256

CLogS : -3.866

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 214.94

Relative PSA : 0.51103

PolarSurfaceArea : 149.84

Druglikeness : -2.8827

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

Amides : 2

AcidicOxygens : 2

StereoCon :

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1 - 5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidine-2,4-dione
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