Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
78714
Molecular Scaffold
dfD@@DjYBrbjjjlAQJP@
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]([C@H]12)[C@@H](C3)[C@H]2[C@]13C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-4-5-2-8(3-9)6(4)7(5)8/h4-7H,2H2,1H3/t4-,5+,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SGMVWDFEGRWBIW-FMGWEMOISA-N