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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
87552
Molecular Scaffold
daTD@@yIfgBKjYjjjSHR@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@@]1([C@H]1O[C@@H]11)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-2-1-6(2)4(8)3-5(6)9-3/h2-3,5,7H,1H2/t2-,3-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WUXYGMYENQZFOS-JRRIWNQQSA-N