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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
72078
Molecular Scaffold
daTL@@JdfYbZn[fjjhdVQir@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@]12O[C@H]3O[C@@H]1[C@@H]2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-6-2-3(7)5(9-6)8-4(2)6/h2,4-5H,1H3/t2-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JTLGQDWUELAHSG-BFYUJEOXSA-N