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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
111716
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CO[C@@H]([C@H]1CC2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-9-6-5-2-3-7(5,6)4-8/h5-6H,2-3H2,1H3/t5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WHNGSTNEWXTQQY-ACZMJKKPSA-N