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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
130705
Molecular Scaffold
diTh@DpfAIevJnEjjf@@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
O=C(N1)NN=C1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c9-4-5-3(6-7-4)8-1-2-8/h1-2H2,(H2,5,6,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OYBWWDOGBZDNOX-UHFFFAOYSA-N