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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
37549
Molecular Scaffold
diMH@JDDinuLPbkajjjjjDdqEJPOxSlE@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C1[N][CH]N2[C@@]11[C@H]3O[C@@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-6-4-3(5(6)9-4)8(6)2-7-1/h2-5,7-8H,1H2/t3-,4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PIIMVTAXEWHJMD-RJYLNQFNSA-N