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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
38074
Molecular Scaffold
div@@@RfVXRfxZjffRDd@
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@]23N[C@@H]3C=CC2=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-6-3-4-7-8(6,5-1)9-7/h2-4,7,9H,1,5H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RYPUHZAXIRYWLK-YUMQZZPRSA-N