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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
23590
Molecular Scaffold
daVD@NCDif|hfijjfhhRRhr@
Molecular Formula
C5H5NO3
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 21.4285714285714%
N: 7.14285714285714%
Weight
127.099
Programa de Cálculo
G16
SMILES
O/N=C(/[C@@H]12)[C@H]3O[C@@H]1[C@@H]2O3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c7-6-2-1-3-4(1)9-5(2)8-3/h1,3-5,7H/b6-2-/t1-,3+,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RDMJCNSOPAEMJB-FXUTVMIVSA-N