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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
79476
Molecular Scaffold
dfD@@DjYBRlJjjlaIB`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1[C@@H]2C[C@@H]11)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-4-7-5-2-6(7)8(4,5)3-9/h4-7H,2H2,1H3/t4-,5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SPMJSEGKASQJCC-CBQIKETKSA-N