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January 28, 2026
C6H2N2O
Datos Químicos de C6H2N2O
ID
23981
Molecular Scaffold
gKQ@@eKcRp@
Molecular Formula
C6H2N2O
Elemental Composition %
C: 54.5454545454545%
H: 18.1818181818182%
O: 9.09090909090909%
N: 18.1818181818182%
Weight
118.095
Programa de Cálculo
G16
SMILES
N#Cc1coc(C#N)c1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H2N2O/c7-2-5-1-6(3-8)9-4-5/h1,4H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KVRQUVMOWKIMEL-UHFFFAOYSA-N