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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
22837
Molecular Scaffold
daF@@@RYU[ffi@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O/N=C1C=CC=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c9-8-7-5-3-1-2-4-6-7/h1-3,5,9H,4,6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTKKITSKEAJSBH-UHFFFAOYSA-N