Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
34948
Molecular Scaffold
dnd@@DjYRlHfjjjHEBQD`@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#CC1[C@@H](C2)[C@H]3[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-3-8-6-1-4-5(6)2-7(4)8/h4-8H,1-2H2/t4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WKJCOJVIIXYFJO-JWXFUTCRSA-N