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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
74248
Molecular Scaffold
gGp@Di[DujjRa`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
CC([C@H]1[C@@H]2C1)=C[C@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-5-2-6(4-9)8-3-7(5)8/h2,6-8H,3H2,1H3/t6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PEOPTWQCVWJGHL-BIIVOSGPSA-N