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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
67093
Molecular Scaffold
dav@@@RiiRlkFKjjjiHIBQY@@
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]2C3)[C@]33N2[C@H]1C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-7-5-2-3-8(7)4-6(7)9(5)8/h2-3,5-6,9H,4H2,1H3/t5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWOPJRZXOUKQSH-XUTVFYLZSA-N