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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
72015
Molecular Scaffold
daTD@@IIf_JIfyjjjIIdiL`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@@H]3O[C@H]2[C@H]1C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-3-2-1-6(3,8)5(4)9-2/h2-3,5,8H,1H2/t2-,3-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MCMDMUUCSOEUIP-MNEPWGMJSA-N