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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
66599
Molecular Scaffold
dav@@@RigSLJf[jjjjhIDrEF`OxQl{@
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@@]1([C@@](C2)[CH]3)N4[C@H]2[C@H]3[C@@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-4-2-5-6(3-4)9(8)7(5)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
KBYXUMINWJWGFH-TXXZRHAASA-N