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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
77801
Molecular Scaffold
gGp`@dfWDujjf`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
C[C@@H]([C@@H]12)[C@]2(C=O)OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c1-3-4-5(8)9-6(3,4)2-7/h2-4H,1H3/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VHTGAHMRLLLPEZ-KODRXGBYSA-N