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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
133858
Molecular Scaffold
daV@@@rRJEHVTwUUUQ@haRdC~BSBrl[@
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@@H]1N2[C@@H]3[C@@]1C[CH][C@]3[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-7-3-2-6-4-9(5)8(6)7/h2,4-9H,3H2,1H3/t5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OHKTYQPFJJEUEQ-CWKFCGSDSA-N