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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
48744
Molecular Scaffold
dndD@@YJ[TpjijjjlaXj`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C[C@@]12O[C@H]2[C@@H]2[C@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-2-6-4-3(1-8-4)5(6)9-6/h2-5H,1H2/t3-,4+,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LULQILRHBRJUFB-BGPJRJDNSA-N