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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
37576
Molecular Scaffold
diLL@@XTiiWFKjzajjjjjIdIUN`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C1O[C@]2([C@H]3O[C@@H]2[C@@H]32)[C@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-7-3-2-4-6(3,8-1)5(2)9-4/h2-5H,1H2/t2-,3-,4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BPYHCRLYXVSEHR-QZABAPFNSA-N