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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
71025
Molecular Scaffold
dau@@@YJfuBRbZnjjjh`TIHTABYcH
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@H]3N4[C@@H]1[C@]23[N][CH]4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c9-6-1-5-3(6)8(2-7-5)4(5)6/h2-4,7-9H,1H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CFEHKWJYCGBJNP-GUCUJZIJSA-N