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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
24167
Molecular Scaffold
diV@@@rRIHpjxZejh@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1CC1)n1cccc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-6-9(5-1)7-8-3-4-8/h1-2,5-6,8H,3-4,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IXRUUKBZHIGXFI-UHFFFAOYSA-N