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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40403
Molecular Scaffold
div@@@RfVXRa[jjjfRHd@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1[C@]12N[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-7-8(5-1,9-7)6-3-4-6/h1-2,6-7,9H,3-5H2/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CTKFYIVOXLZNQW-JGVFFNPUSA-N