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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
67784
Molecular Scaffold
dav@@@RifrlxfkjjjfhHdqUNP@
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@@]1([C@H]2[C@@H]3[C@@H]22)N3[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-8-3-2-4-5-6(8)7(5)9(4)8/h2-7,9H,1H3/t4-,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRENKUSUVQFXJG-YOWKYNACSA-N