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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
71020
Molecular Scaffold
dav@@@RiiRlkFKjjjiHIBQT`@
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(C2)N3[C@]22C=C[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-7-4-8-3-2-5(6(7)8)9(7)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
DOXNJHOBKVRYAJ-XUTVFYLZSA-N