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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
74765
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
CC([C@H]1C2)=C[C@H]2[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-5-2-6-3-7(5)8(6)4-9/h2,6-8H,3H2,1H3/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OMYOZJUXRVSQCV-RNJXMRFFSA-N