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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
41028
Molecular Scaffold
diN@@@rRJPqBqjzajjjjHEBJT`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@@]23N1C[C@]21C[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-9-5-7-3-6(4-7)8(1,7)9/h6,9H,1-5H2/t6?,7?,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMWRTKQMYWUIAS-RRQHEKLDSA-N