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C12H7N3O4Br2 | Cheminformatics
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N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide

Molecular Formula : C12H7N3O4Br2 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide is a drug-like molecule.

MolName : N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-4-nitrobenzamide

MolecularFormula : C12H7N3O4Br2

Smiles : [O-][N+](c(cc1)ccc1C(N/N=C\c(o1)cc(Br)c1Br)=O)=O

InChI : InChI=1S/C12H7Br2N3O4/c13-10-5-9(21-11(10)14)6-15-16-12(18)7-1-3-8(4-2-7)17(19)20/h1-6H,(H,16,18)

InChIK : ZSGJVBWQSDOSAZ-UHFFFAOYSA-N

TotalMolweight : 417.013

Molweight : 417.013

MonoisotopicMass : 414.880329

CLogP : 3.0165

CLogS : -5.294

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 237.61

Relative PSA : 0.33896

PolarSurfaceArea : 100.42

Druglikeness : -5.9966

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; 1,2-dihalo-alkene; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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