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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
39008
Molecular Scaffold
div@@@RfVXRfxZjYjRHb@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1C=C(CC=C2)[C@]22N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-6-3-4-7-8(6,5-1)9-7/h1,3,5,7,9H,2,4H2/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NGLSWYUIKUASOR-HTQZYQBOSA-N