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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41110
Molecular Scaffold
diN@@@rRJQELrbyajjjfhIBQYJP@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)[C@@H]([C@@H]23)[C@]11N2[C@H]3C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-8-4-2-6-7(5(1)8)9(6)8/h2,4-7,9H,1,3H2/t5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VDKCMBWLQVEPLP-WCTZXXKLSA-N