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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
70144
Molecular Scaffold
daf@@@ReUaFzjVjDP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12N[C@H]2C=CCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-6-4-2-3-5-7(8)9-8/h3-7,9H,2H2,1H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WMBWBOUSUIHFAT-HTQZYQBOSA-N