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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
26513
Molecular Scaffold
daV@@@RierbZnjYjhj@@
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]2C1)n1c2ccc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-8-5-6(8)7-3-2-4-9(7)8/h2-4,6H,5H2,1H3/t6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTKYNMBZNLPEMY-XPUUQOCRSA-N