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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
28313
Molecular Scaffold
dnF@@@RigJIjfZ@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
Cc1cn(CC2)c2c1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-6-5-9-4-3-8(9)7(6)2/h5H,3-4H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DUBMRXGLNOCRKM-UHFFFAOYSA-N