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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
48831
Molecular Scaffold
dnDD@@IIfRjfZjjJ`@
Molecular Formula
C6H6O3
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
126.111
Programa de Cálculo
G16
SMILES
O=C[C@@]12O[C@H]2CCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-6-4(8)1-2-5(6)9-6/h3,5H,1-2H2/t5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XCEYBKCLBRKOJI-NTSWFWBYSA-N