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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
131187
Molecular Scaffold
dagH@Hp`RenrfzjjZD`OxRDS@
Molecular Formula
C4H5N3O2
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 14.2857142857143%
N: 21.4285714285714%
Weight
127.103
Programa de Cálculo
G16
SMILES
OC1=N[N]O[C@]1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c8-3-4(7-1-2-7)9-6-5-3/h4,6H,1-2H2,(H,5,8)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WDMPLSVVULIQFP-SCSAIBSYSA-N