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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
67071
Molecular Scaffold
dfD@@DjYBrbjjjdJT`@
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@@]1([C@@H](C2)[C@H]1C1)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-7-5-2-8(7,4-9)3-6(5)7/h5-6H,2-3H2,1H3/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SMKBPORIKDKALX-KVFPUHGPSA-N