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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
11644
Molecular Scaffold
gJx@@eLlcUT@@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
CN([C@H](C1)C2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c1-8-5-2-6(8,3-5)4-7/h5H,2-3H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UJQLHGSFDOAVPT-UHFFFAOYSA-N