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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
77962
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
CN([C@@H]1[C@@H]2C#N)[C@@H]2[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-8-4-3(2-7)5(8)6(4)9/h3-6,9H,1H3/t3-,4-,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CANJTXTWNZYTPY-MOOBDJKMSA-N