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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
28305
Molecular Scaffold
daf@@@RieKjZjVX@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
Cc1cn(CC=C2)c2c1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-7-5-8-3-2-4-9(8)6-7/h2-3,5-6H,4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KQUJWODFBISHEN-UHFFFAOYSA-N