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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
41127
Molecular Scaffold
diN@@@rRJQEJrbyajjjfHIBQT`@
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@@]2(C3)[C@]11N3[C@H]2C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-8-4-3-7(8)5-9(8)6(1)7/h1-2,6,9H,3-5H2/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FQTPBJRHPDABNJ-CSMHCCOUSA-N