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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37672
Molecular Scaffold
din@@@RiUXPfkfGajjjjaBPdaRhryB`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]4[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-3-5-4(2)7-8(6(3)5)9(1)7/h2-9H,1H2/t2-,3+,4+,5+,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MPRRXVOWPQVQET-HBMOFJMYSA-N