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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
42963
Molecular Scaffold
ditL@@XTfYdnhVyjjjbRYBgH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C([C@H]1O[C@H]11)[C@H]2[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-2-1-8-4(2)6-5(3)9-6/h2,4-6H,1H2/t2-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ANBFALFTXLYWDC-BFYUJEOXSA-N