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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
78577
Molecular Scaffold
dfD@@DjYBRlJjjbBQDQH@
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]23)[C@H]3[C@@H]1[C@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-3-5-7-4(2-9)8(5)6(3)7/h3-8H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZFJIJVODGSMACX-UHFFFAOYSA-N