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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
74852
Molecular Scaffold
daV@@@ReVaBinjfjdbH`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC1=C[C@H]2N[C@H]2C11CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-4-6-7(9-6)8(5)2-3-8/h4,6-7,9H,2-3H2,1H3/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IALVFYXBSPKEOZ-BQBZGAKWSA-N