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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37039
Molecular Scaffold
div@@@RfYxPfxZjjiRDd@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@@]23N[C@]12CC=CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-4-8-6-5-7(8,3-1)9-8/h1-2,9H,3-6H2/t7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JYWWRUJLRAPSBO-OCAPTIKFSA-N