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January 28, 2026
C6H4N2O
Datos Químicos de C6H4N2O
ID
130514
Molecular Scaffold
diUH@HxDiYTfxZZejD`OxQL[@
Molecular Formula
C6H4N2O
Elemental Composition %
C: 46.1538461538462%
H: 30.7692307692308%
O: 7.69230769230769%
N: 15.3846153846154%
Weight
120.111
Programa de Cálculo
G16
SMILES
[CH]1C2=NC=C[C@]2ON=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H5N2O/c1-4-8-9-6-2-3-7-5(1)6/h1-4,6H/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLWZUSHFOYYSGN-ZCFIWIBFSA-N