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January 28, 2026
C4H2N2O3
Datos Químicos de C4H2N2O3
ID
129242
Molecular Scaffold
diUL@HDByJVurfzfZZ@@
Molecular Formula
C4H2N2O3
Elemental Composition %
C: 36.3636363636364%
H: 18.1818181818182%
O: 27.2727272727273%
N: 18.1818181818182%
Weight
126.071
Programa de Cálculo
G16
SMILES
N=C1Oc(onc2)c2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H2N2O3/c5-4-7-2-1-6-9-3(2)8-4/h1,5H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTDXLCSYVUHLRF-UHFFFAOYSA-N