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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
116707
Molecular Scaffold
eO@Hyj@
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
CO/C=N/[C@@H](C1)[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-9-4-8-6-2-5(6)3-7/h4-6H,2H2,1H3/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSSKCRRZYJWWTE-RITPCOANSA-N