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January 28, 2026
C6H8N2O
Datos Químicos de C6H8N2O
ID
54562
Molecular Scaffold
dfF@@@RidIJpjjjpEBR@@
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
NC([C@]1(C2)[C@H]3N2[C@@H]1C3)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9N2O/c7-5(9)6-2-8-3(6)1-4(6)8/h3-4,8H,1-2H2,(H2,7,9)/t3-,4+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HDLMMCSIGKLFJF-JURZTFOOSA-N