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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
24304
Molecular Scaffold
div@@@rRIPkFJnFijjlQTf`OxQLk@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N2C=C[C@@]3[C@@]2[C@@H]1CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-7-5-9-4-3-6(1)8(7)9/h3-4,6-8H,1-2,5H2/t6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NKCHTFSDZTXFKY-GJMOJQLCSA-N