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January 28, 2026
C4H7N3O2
Datos Químicos de C4H7N3O2
ID
128525
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C4H7N3O2
Elemental Composition %
C: 25%
H: 43.75%
O: 12.5%
N: 18.75%
Weight
129.119
Programa de Cálculo
G16
SMILES
COc1c(N)onc1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c1-8-2-3(5)7-9-4(2)6/h6H2,1H3,(H2,5,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MVJLRFGEQDQXNS-UHFFFAOYSA-N