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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
11223
Molecular Scaffold
gKX@@eKcUH@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
CC1=C[C@H](C#N)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c1-5-2-6(3-7)8-4-5/h2,6,8H,4H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AZTNYDJMFROENT-ZCFIWIBFSA-N