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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
74876
Molecular Scaffold
daV@@@ReVaJYnjfjbbHbSH@
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]2[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-2-7-8(9-7)6-3-5(4)6/h2,5-9H,3H2,1H3/t5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZUPGIHWYJKYRSG-DKXJUACHSA-N