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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
78433
Molecular Scaffold
daUH@LxDi[Jf[jZjhdQJdt@
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
CN1[C@@H]2[C@@H]3OC=N[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2O/c1-8-4-3-6(5(4)8)9-2-7-3/h2-6H,1H3/t3-,4-,5+,6+,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLFQQGXSRNHAEK-PHNLHORASA-N