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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
17769
Molecular Scaffold
gJx@@eLlcUTiD`@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
N#CCN1[C@H]2C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c7-1-2-8-5-3-6(8)4-5/h5-6H,2-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DZKHQWKRTXSHHA-UHFFFAOYSA-N