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MolName : N-[(1E)-2-hydroxy-1-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)-2-(4-nitrophenyl)ethyl]nitrous amide

MolecularFormula : C16H12N6O7

Smiles : [O-][N+](c1ccc(C(/C(/NN=O)=C2\Nc(ccc([N+]([O-])=O)c3)c3NC2=O)O)cc1)=O

InChI : InChI=1S/C16H12N6O7/c23-15(8-1-3-9(4-2-8)21(26)27)13(19-20-25)14-16(24)18-12-7-10(22(28)29)5-6-11(12)17-14/h1-7,15,17,23H,(H,18,24)(H,19,25)/t15-/m1/s1

InChIK : GWWDNFDZQQPVBR-OAHLLOKOSA-N

TotalMolweight : 400.306

Molweight : 400.306

MonoisotopicMass : 400.076749

CLogP : -0.6177

CLogS : -4.182

H Acceptors : 13

H Donors : 4

TotalSurfaceArea : 278.56

Relative PSA : 0.5238

PolarSurfaceArea : 194.46

Druglikeness : -2.9411

Mutagenic : high

Tumorigenic : high

Reproductive Effective : low

Irritant : none

Nasty Functions : aromatic nitro; nitroso

Shape Index : 0.55172

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon : racemate