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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
39736
Molecular Scaffold
diN@@@RikTqBinFjjjh`RSDTABE`x
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)C11N2[C@@H]3[C@@]1[CH]C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-6-7-5(1)8(3-4-8)9(6)7/h1,5-7,9H,2-4H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SASROHYVUSXDSQ-RRKCRQDMSA-N