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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
24208
Molecular Scaffold
div@@@RiebZnhZfZjSIR@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C([C@H]1C2)[C@H]2n2c1ccc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-8-6-4-7(5-6)9(8)3-1/h1-3,6-7H,4-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NDODNPBDKRDGCL-UHFFFAOYSA-N