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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
39737
Molecular Scaffold
diN@@@RfyxPjknFjjjjhfPeTy@aLql@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N[C@@]11[C@]2[C@H]3[C@@H]1[C@H]3C[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-5-6-4(1)7(6)8(5)3-9-8/h2,4-7,9H,1,3H2/t4-,5+,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJRDJYXDPYDOLG-YMVPXFTJSA-N