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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
66863
Molecular Scaffold
dav@@@RimSDJn[jjjjhIBrDn`OxQl{@
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@]12N3[C@@H](C4)[C@H]1[C@@]4[CH][C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-6-3-4-2-5(7(4)8)9(6)8/h3-7,9H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IPWRJUWPWSPYRE-GWVFRZDISA-N