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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
28046
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
Cc1cc(CC=O)c[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-6-4-7(2-3-9)5-8-6/h3-5,8H,2H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MMAVMYXNAKOAOM-UHFFFAOYSA-N