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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38170
Molecular Scaffold
div@@@RfVxPnXZjijrDdr@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@H]2[C@@]11N[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-6-4-5-8(6)7(3-1)9-8/h1,3,6-7,9H,2,4-5H2/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SXAYPISDPKICTJ-FXQIFTODSA-N