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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
40330
Molecular Scaffold
din@@@rRJPiLJfyaxZjjjihQJhrzB`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)N1[C@]12[C@@H]3[C@H]1[C@@H]1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-9(1)8-5-3-4(5)7(8)6(3)8/h3-7H,1-2H2/t3-,4+,5-,6-,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FDIDLAHQFQPLFK-BFXZZTSQSA-N