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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
66741
Molecular Scaffold
dav@@@rRJEIbEeMuUUUTBRXbeHG|HVM`
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C[C@]12N3[C@@H]4[C@@]1[CH]C[C@H]2[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-4-2-3-5(8)7-6(4)9(7)8/h2,4-7,9H,3H2,1H3/t4-,5+,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KPWNMXGWMKJFSR-SHGPDSBTSA-N