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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
45293
Molecular Scaffold
ditL@@RdfVWB[fEjjjlqDfP@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C1O[C@@H]2[C@]11OC[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-5-6-3(2-8-6)1-4(6)9-5/h3-4H,1-2H2/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MZZUOMHXZLKRHF-KODRXGBYSA-N