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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40209
Molecular Scaffold
diV@@@RfuXSajfjXb@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N[C@@]11C=CC=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-4-6-8(5-3-1)7-9-8/h1-3,5,9H,4,6-7H2/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SSZYYKYGFXDQNK-QMMMGPOBSA-N