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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37158
Molecular Scaffold
din@@@Rigtpfij{ajjjjnBQDQRdry@@
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]12)N1[C@H]1[C@H]3[C@]22[C@@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-5-7-6(3)8(1,5)4-2-9(4)7/h3-7,9H,1-2H2/t3-,4-,5+,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XEPJSWSIRKFIMX-OFJXFDQISA-N