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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
33948
Molecular Scaffold
dnd@@DjYSBhfjjjrHdI@@
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@@]12[C@H](C3)[C@H]3C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H9N/c9-4-8-3-6(8)1-5-2-7(5)8/h5-7H,1-3H2/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZVLKVWRSXKIKKW-RULNZFCNSA-N