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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41066
Molecular Scaffold
din@@@rRJHiLpbZfxZjjjk`dQEdJTfP@
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)[C@H]2[C@@]11[C@H]3[C@@H]2N2[C@@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-8-3(1)5-4(8)6-7(8)9(5)6/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
IFXXMRHHJJLIIK-UMNNSDMVSA-N