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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
83085
Molecular Scaffold
dafD@F@dfYinZjiQEb@
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[C@H]1[C@H]2OC=N[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c7-3-2-4(8)5(3)9-1-6-2/h1-3,5,7H/t2-,3+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XLRGGWJPSRTPSM-HFDJDUASSA-N