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January 28, 2026
C5H3NO3
Datos Químicos de C5H3NO3
ID
130780
Molecular Scaffold
difL@BAJRYY~EjYX@@
Molecular Formula
C5H3NO3
Elemental Composition %
C: 41.6666666666667%
H: 25%
O: 25%
N: 8.33333333333333%
Weight
125.083
Programa de Cálculo
G16
SMILES
O=C(C=CC=NO1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H3NO3/c7-4-2-1-3-6-9-5(4)8/h1-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ANYVDCUBHRMTFB-UHFFFAOYSA-N