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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37148
Molecular Scaffold
din@@@rRJEIBRlInxZjjjk`TIHTjMNP@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1[C@H]2[C@]3(C4)[C@H]5N4[C@@H]3[C@H]5[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-4(1)8-2-9-6(8)5(3)7(8)9/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
KZKTUXGPYRTMDU-MCXRVIOXSA-N