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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
35559
Molecular Scaffold
dnD@@DjYrbZjjdBP`_p`Xf@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
N#C[C@@H](C1)[C@]2[C@@H]1CC[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c9-5-7-4-6-2-1-3-8(6)7/h3,6-8H,1-2,4H2/t6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OLAUUUGPFGQSSP-XLPZGREQSA-N