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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
15922
Molecular Scaffold
gGx@@eMkFuUTr@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
N#C[C@@]12NC[C@@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c7-4-6-2-1-5(6)3-8-6/h5,8H,1-3H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OCMVHFWEXZOJGJ-PHDIDXHHSA-N