Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
34135
Molecular Scaffold
dnd@@Di[pljfZjjqIbi@@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
N#C[C@@]12[C@H]3C=C[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-4-8-3-5-6(8)1-2-7(5)8/h1-2,5-7H,3H2/t5-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTSRNGRDFGOARS-WCTZXXKLSA-N