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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
24713
Molecular Scaffold
diUH@JDDiUWBxZh@@@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1OCc2c1cncn2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-5-2-9-3-6(5)8-4-7-1/h1,4H,2-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
APPUSLHNGZUZJW-UHFFFAOYSA-N