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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
43101
Molecular Scaffold
ditL@@IdfYlninEjjjbRYJWH@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C1[C@H]2O[C@H]3[C@@H]1O[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-4-5-2-1-3(9-5)6(4)8-2/h2-3,5-6H,1H2/t2-,3+,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KUHZOHXWVDEXFO-VPXOEYFHSA-N