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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
75309
Molecular Scaffold
gGp@Di[Dujja`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
CC1=CC[C@@H](C2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-6-2-3-7-4-8(6,7)5-9/h2,7H,3-4H2,1H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBXNPUWPWBYHEE-HTQZYQBOSA-N