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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
67355
Molecular Scaffold
daTL@@SdfVrhf[fjjkBUQd@
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
N[C@]1([C@H]2O[C@@H]1[C@H]2O1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c6-5-2-1(3(5)9-2)8-4(5)7/h1-3H,6H2/t1-,2-,3-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLYFHELMUKRJIM-XDBPRBKGSA-N