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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
41252
Molecular Scaffold
diMH@JxDinYLhVyajjjjjIbIMA`@
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
C1O[C@H]2[C@]11N[C@H]3[C@@H]1N[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-6-4-2(8-6)3(7-4)5(6)9-1/h2-5,7-8H,1H2/t2-,3-,4+,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XFYOHKRYCHIWGW-VFUOTHLCSA-N