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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
69758
Molecular Scaffold
daTL@@SdfUJf[fjjkLQQh@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]23)O[C@H]1[C@H]3OC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-6-2-3(4(6)9-6)8-5(2)7/h2-4H,1H3/t2-,3-,4+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WKQGDCRRFOGAKP-KAQMDTKVSA-N