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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
49643
Molecular Scaffold
dne@@@[IHhTKJijjjbAQBeH@
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
O=CN([C@@H]1C2)[C@@H]3[C@H]1N2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c9-3-8-4-1-7-2-5(8)6(4)7/h3-7H,1-2H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HWFMONMZVNJWSH-RFZPGFLSSA-N