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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
17165
Molecular Scaffold
dfFH@JAJ[SDHjjjkHbHd@
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[C@@]12N[C@H]3[C@@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-1-5-3-2(6-5)4(5)8-3/h1-4,6H/t2-,3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XDATXNWXGOETBO-AIHAYLRMSA-N