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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
131177
Molecular Scaffold
dad`@@cJRevpfzZjjBPOxRDK@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
OC1=N[N]N[C@@]1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8N4O/c9-4-3(5-7-6-4)8-1-2-8/h3,5,7H,1-2H2,(H,6,9)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KOQJGFXSJVROSQ-GSVOUGTGSA-N