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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
36283
Molecular Scaffold
gGp@Di[GUjjRfP@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#CC[C@@H]1[C@H]2C=C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-4-3-8-6-1-2-7(8)5-6/h1-2,6-8H,3,5H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QVDMLRKSWWJLGP-BQBZGAKWSA-N