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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
29090
Molecular Scaffold
daFL@FAJRYYkfjV@@
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
CC(OC1=O)=COC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c1-3-2-8-4(6)5(7)9-3/h2,6H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQCGLCLPOURBEQ-UHFFFAOYSA-N