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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
84216
Molecular Scaffold
daV@@@RiUaJZnjjZbAQDUPG|IVM`
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C[C@@H]([CH]1)N2[C@@H]3C=C[C@@]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-4-6-2-3-7-8(6)9(5)7/h2-9H,1H3/t5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VGNWYEBUTXNWLD-FKSUSPILSA-N