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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
24360
Molecular Scaffold
diV@@@RfU|kaifZ`@
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=Cc2c1cc[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h2,4-6,9H,1,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MDZDEBKCEOKKHL-UHFFFAOYSA-N