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January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
48563
Molecular Scaffold
dndH@@RfuLPjZjjgHbHd@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C[C@@]12C=C[C@H]3[C@@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-3-7-2-1-4-5(7)9-6(4)7/h1-6H/t4-,5-,6+,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DFIXINRTLFNNAA-NLBFYYNUSA-N