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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37773
Molecular Scaffold
div@@@RigtsJxZjejHEDRX`@
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]12)[C@H]3N1[C@@H]2C=CC=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-4-7-8-5-6(3-1)9(7)8/h1-4,6-9H,5H2/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWYHANQJGMUUQT-FXQIFTODSA-N