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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
75438
Molecular Scaffold
gFp@DiTujh@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC(C1)=CCC[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h3,8H,2,4-5H2,1H3/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VPHBOFGVMJNACH-QMMMGPOBSA-N