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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
133816
Molecular Scaffold
diuH@NDDieUL[fFjjjbaILSPG|DVUcYr@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
[CH]1N[C@@]2[N][CH][C@@H]3O[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-3-5-4(9-3)2-8-6(5)7-1/h1-8H/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JRRFBOGMMURWKV-BXKVDMCESA-N