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January 28, 2026
C4H4N2O3
Datos Químicos de C4H4N2O3
ID
54891
Molecular Scaffold
gFx`JDdrfmT`@
Molecular Formula
C4H4N2O3
Elemental Composition %
C: 30.7692307692308%
H: 30.7692307692308%
O: 23.0769230769231%
N: 15.3846153846154%
Weight
128.087
Programa de Cálculo
G16
SMILES
NC([C@H]1N=COC1=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O3/c5-3(7)2-4(8)9-1-6-2/h1-2H,(H2,5,7)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LIVPAQAREBPOLP-UWTATZPHSA-N