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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
48972
Molecular Scaffold
dndD@@YJYHjijjjlbEJ`@
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]3[C@H]2[C@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-2-6-4-3(9-6)1-8-5(4)6/h2-5H,1H2/t3-,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LEDZDCPTSOQHHG-VANKVMQKSA-N