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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
69752
Molecular Scaffold
daUH@DxDfUJf[fjjkLQQh@
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
C[C@]1([C@H]23)N[C@H]1[C@H]3NC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-6-2-3(4(6)8-6)7-5(2)9/h2-4,8H,1H3,(H,7,9)/t2-,3-,4+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VUOJKHNGEZHJDM-KAQMDTKVSA-N