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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38435
Molecular Scaffold
div@@@Re[XSBxZjfjrDdr@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C([C@H]1N[C@@H]11)[C@@]11C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-4-8(3-1)5-6-7(8)9-6/h1,3,6-7,9H,2,4-5H2/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LPHSFDNFWXRTOJ-FXQIFTODSA-N