Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
38096
Molecular Scaffold
div@@@RfVXRfxZjjerHbq@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1C=C[C@H]2C=C[C@@H]3N[C@@]123
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-6-3-4-7-8(6,5-1)9-7/h1-4,6-7,9H,5H2/t6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QXTHAWPTDAKBGU-XLPZGREQSA-N