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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
75280
Molecular Scaffold
dafH@DAIfwB[fjjXI@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC([C@H]1C2)=CCN1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2,6H,3-4H2,1H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WVHZBOSQEJBFRW-LURJTMIESA-N