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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
92786
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H]1CC(CC#N)=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-7-2-3-8(6-7)4-5-9/h3,7H,2,4,6H2,1H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SPPKAYRGMFGHGQ-SSDOTTSWSA-N