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January 28, 2026
C5H3NO2
Datos Químicos de C5H3NO2
ID
5662
Molecular Scaffold
dafD@JAdieinjVfbb@_qGX
Molecular Formula
C5H3NO2
Elemental Composition %
C: 45.4545454545455%
H: 27.2727272727273%
O: 18.1818181818182%
N: 9.09090909090909%
Weight
109.084
Programa de Cálculo
G16
SMILES
[CH]1OC2=N=COC2=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3NO2/c1-2-7-5-4(1)8-3-6-5/h1-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RIAYIFWACGENAU-UHFFFAOYSA-N