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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
19351
Molecular Scaffold
dfFH@JAJUaLHjjjkDVPd@
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@]12O[C@H]1[C@H]1N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-1-5-3-2(6-3)4(5)8-5/h1-4,6H/t2-,3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XVWIEDZTLFJMGA-QMKXCQHVSA-N