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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41121
Molecular Scaffold
diN@@@RiiTkJKfFjjjZ`dIEdi@@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C(C1)[C@H]2N3[C@]11C=C[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-3-8-4-2-6-7(8)5(1)9(6)8/h1,3,5-7,9H,2,4H2/t5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTCZSMVKEVCLER-CWKFCGSDSA-N