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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37584
Molecular Scaffold
diN@@@RifRZnh^FjjfjhRRetE@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C1N2[C@@H]3C=C[C@H]2[C@H]2[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c1-2-6-8-4-3-9(6)5(1)7(4)8/h1-2,4-8H,3H2/t4-,5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TYUZRIGPSHNIQR-RZVDLVGDSA-N