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January 28, 2026
C4H4N2O2
Datos Químicos de C4H4N2O2
ID
5707
Molecular Scaffold
daeD@LxJRfUJfzfjjB`OxPl[@
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
C1OC2=N[CH]N[C@@]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N2O2/c1-5-3-4(6-1)8-2-7-3/h1,3,5H,2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBBQQWUHMXKVGW-VKHMYHEASA-N