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January 28, 2026
C5H2N2O2
Datos Químicos de C5H2N2O2
ID
25183
Molecular Scaffold
gOx`FDdrm[Tl@@
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#CC1=CN=COC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H2N2O2/c6-1-4-2-7-3-9-5(4)8/h2-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XZIJWNSMIYRVGS-UHFFFAOYSA-N