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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
34846
Molecular Scaffold
dnD@@DiYIjYjjdRL`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#C[C@@H]1[C@H]2C=CC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-5-8-6-2-1-3-7(8)4-6/h1-2,6-8H,3-4H2/t6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BKRKPVPVGBSICN-BIIVOSGPSA-N