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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
45865
Molecular Scaffold
diVL@AAJRYZZyaZjfhr@@
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=C1OC=NC[C@]11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c7-4-5(2-9-5)1-6-3-8-4/h3H,1-2H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GLDBFSNACNGCJK-RXMQYKEDSA-N