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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
55233
Molecular Scaffold
gFx`LJeLftu@@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
NC([C@@H](OC1)OC1=N)=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c5-2-1-8-4(9-2)3(6)7/h4-5H,1H2,(H3,6,7)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XGLMQKXZQWNLIE-BYPYZUCNSA-N