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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
70228
Molecular Scaffold
gGp@Di[DujjaP@
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@](C1)([C@@H]1C1)C=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-8-3-6(5-9)2-7(8)4-8/h3,7H,2,4H2,1H3/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GJLKQRGICRHKJV-SFYZADRCSA-N