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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
87474
Molecular Scaffold
daTL@@IlbbafEeMsUUUbKIR@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@H]1O[C@]11[C@@H]2O[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-2-6(9-2)4-3(7)5(6)8-4/h2,4-5H,1H3/t2-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUCBXRTZZVFNEG-KBCXORAVSA-N