Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
34803
Molecular Scaffold
dnd@@DjYqbhfjjjHIBJL`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#C[C@H]1[C@@H]2[C@H](C3)[C@H]3[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-3-8-6-2-7(8)5-1-4(5)6/h4-8H,1-2H2/t4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NZXJMSNVIQSFOB-DBRKOABJSA-N