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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
12430
Molecular Scaffold
daFD@FADfUVyjV`@
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=C1OC=NCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-5-2-1-3-6-4-8-5/h1-2,4H,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ICSAVRJIDYZSAX-UHFFFAOYSA-N