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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
84207
Molecular Scaffold
dav@@@rRJEIbEeMuUUULDaHlaJhC~DKFp
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@@H]1[C@H]([C@@H]23)[C@@H]4N2[C@H]3[C@]4[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-3-2-4-6-5(3)8-7(4)9(6)8/h2-9H,1H3/t3-,4+,5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MHINQSNKYDYQTE-PPOMMRCSSA-N