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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40084
Molecular Scaffold
div@@@Rf{XPjxZjjjrIdj@aLql@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N[C@]1(C1)[C@]2[C@@H]1CC[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-6-4-8(5-9-8)7(6)3-1/h3,6-7,9H,1-2,4-5H2/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BJBRYIRUWHWSQX-RNJXMRFFSA-N