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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
80025
Molecular Scaffold
daV@@@Rf^PlinjjidaH`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CN1[C@@H]2C=C[C@H]1C21CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-9-6-2-3-7(9)8(6)4-5-8/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQTJQFLJCRISAN-RNFRBKRXSA-N