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January 28, 2026
C6H6O3
Datos Químicos de C6H6O3
ID
69918
Molecular Scaffold
daTD@@IIf_BifyjjjqIbZ@@
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@H]2C1)[C@@H]1O[C@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O3/c7-3-4-2-1-6(2,8)5(3)9-4/h2,4-5,8H,1H2/t2-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UNUCRSYDWMDUAP-KBCXORAVSA-N