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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
49833
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C5H4N2O2
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 15.3846153846154%
N: 15.3846153846154%
Weight
124.099
Programa de Cálculo
G16
SMILES
N=C([C@@H]1C#N)O[C@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c6-1-3-4(2-8)9-5(3)7/h2-4,7H/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KMJRZCBIYGXVGV-IMJSIDKUSA-N