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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
38511
Molecular Scaffold
diN@@@rRJIELIj{ajjjjXIBQYFgHG|HvC`
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1[C@H]([CH]2)[C@H]3N4[C@@H]1C[C@]2[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-2-6-3-5(1)8-7(4)9(6)8/h1,4-9H,2-3H2/t4-,5-,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IISRHDKTVNGEJB-DMHSOCPYSA-N