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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
97030
Molecular Scaffold
daeH@JXDiVXQnjfZRDd@
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/N=C1NC=C[C@H]2O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-7-6-5-4(9-5)2-3-8-6/h2-5H,1H3,(H,7,8)/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BCDGFONHNBAAFM-WHFBIAKZSA-N