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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
73998
Molecular Scaffold
dav@@@RimSDhfkjjjjXIDQYBeHG|HVM`
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[C@@]2[C@@H]3N4[C@H]1[C@@H]4[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-4-2-5-7(4)9-6(3)8(5)9/h3-9H,2H2,1H3/t3-,4+,5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LKWANEZJHCFCAU-KNRMECKQSA-N