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January 28, 2026
C5H2N2O2
Datos Químicos de C5H2N2O2
ID
130565
Molecular Scaffold
gKY@HDiZV@@
Molecular Formula
C5H2N2O2
Elemental Composition %
C: 45.4545454545455%
H: 18.1818181818182%
O: 18.1818181818182%
N: 18.1818181818182%
Weight
122.083
Programa de Cálculo
G16
SMILES
N#CC(c1conc1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H2N2O2/c6-1-5(8)4-2-7-9-3-4/h2-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDSNQZNOLOCTAG-UHFFFAOYSA-N