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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
62383
Molecular Scaffold
gGx@@eLhzuUJbR@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
N#C[C@]1([C@@H]2N[C@H]1C=C2)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c7-3-6(9)4-1-2-5(6)8-4/h1-2,4-5,8-9H/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PZXUBKZUZSDKSL-RFZPGFLSSA-N