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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
49097
Molecular Scaffold
dndD@@YJYHjijjjbaYBUH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C[C@@]12OC[C@H]3O[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-2-6-4-3(1-8-6)9-5(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
WJBQCVIPUZQBOO-ZXXMMSQZSA-N