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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
69716
Molecular Scaffold
daTL@@SdfUJf[fjjkLaJh@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@]1([C@@H]2O3)O[C@H]1[C@H]2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-6-3-2(4(6)9-6)5(7)8-3/h2-4H,1H3/t2-,3+,4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HWUBOGFOJYVWGY-AMYPTYOASA-N