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January 28, 2026
C4H4N2O2
Datos Químicos de C4H4N2O2
ID
21467
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C4H4N2O2
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 16.6666666666667%
N: 16.6666666666667%
Weight
112.088
Programa de Cálculo
G16
SMILES
N=COc1conc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O2/c5-3-7-4-1-6-8-2-4/h1-3,5H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPXZFFKFSQMWAE-UHFFFAOYSA-N