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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
38012
Molecular Scaffold
diN@@@RigdkFhVzjjjjhRHeTZ@aBsl@
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@@]([CH][C@@H]2C3)[C@H]4N3[C@@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-4-2-6-7(4)9-3-5(1)8(6)9/h1,4-9H,2-3H2/t4-,5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TVKFIWDXKIJHTO-JAJWTYFOSA-N