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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
67873
Molecular Scaffold
dadD@@QIeWB[fjfhJ@@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O[C@@]1(C=CC[C@H]1O1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-5-6(8)3-1-2-4(6)9-5/h1,3-4,8H,2H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SVCCDSXOYAXCOO-UJURSFKZSA-N