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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37130
Molecular Scaffold
diN@@@RfYXSJkfFjjjhhRSIR@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@]3(CCC4)N[C@]34[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-7-5-4-6(5)8(7,3-1)9-7/h5-6,9H,1-4H2/t5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CGOPKMKCOIXMAK-DKXJUACHSA-N