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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
16517
Molecular Scaffold
dnfH@LAJYTHjijjjbaHbeHG|IFX`
Molecular Formula
C5H5NO2
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 15.3846153846154%
N: 7.69230769230769%
Weight
111.1
Programa de Cálculo
G16
SMILES
O[C@]1([C@@H]23)[C@@H]3O[C@@]2[N]C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c7-5-1-6-4-2(5)3(5)8-4/h2-4,6-7H,1H2/t2-,3+,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IMUFXDQPAPVQKW-MGCNEYSASA-N