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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37650
Molecular Scaffold
din@@@RieTpfhV{ajjjjaBPdVPdtzC@@
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]2N3[C@H]4[C@H]5[C@@H]2[C@@H]1[C@H]5[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-4-3(1)9-7-5(2)6(4)8(7)9/h2-9H,1H2/t2-,3+,4+,5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DQJMNEBCZRFYGR-STJXKORESA-N