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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
71213
Molecular Scaffold
daTL@@IdfYbzfkfjjkLUSh@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@@]1(C2=O)O[C@@H]3[C@H]2O[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-6-4(7)2-3(9-6)5(6)8-2/h2-3,5H,1H3/t2-,3-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBKOSPOBVGJZKX-DKRDYVQOSA-N