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January 28, 2026
C6H4N2
Datos Químicos de C6H4N2
ID
5348
Molecular Scaffold
gFx@@eJf`@@@
Molecular Formula
C6H4N2
Elemental Composition %
C: 50%
H: 33.3333333333333%
O: 0%
N: 16.6666666666667%
Weight
104.112
Programa de Cálculo
G16
SMILES
N#Cc1ccncc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GPHQHTOMRSGBNZ-UHFFFAOYSA-N