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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
131557
Molecular Scaffold
dagH@L[`RfUJfzfjjBPOxPlY@
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
O[C@@H]1[C@@]2N[N]N=C2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c8-2-1-9-4-3(2)5-7-6-4/h2-3,5,7-8H,1H2/t2-,3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GKHYRANRTQESPM-PWNYCUMCSA-N