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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
111192
Molecular Scaffold
gJx@@eLlcUTiD`@
Molecular Formula
C6H8N2O
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 5.88235294117647%
N: 11.7647058823529%
Weight
124.143
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@H]2N[C@@H]1[C@@H]2CO
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c7-1-3-5-4(2-9)6(3)8-5/h3-6,8-9H,2H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ABCKBSVJMJEZRE-GUCUJZIJSA-N