Molecule

ID:102692

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₅
Molecular Mass
162.1406
Exact Mass
162.05282342
Charge
0
InChI
InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
InChIKey
MPYXTIHPALVENR-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)cc(c1)O.O.O
Isomeric Smiles
O.O.Oc1cc(O)cc(O)c1
Calculated Properties
JChem
Acid pKa
9.126325
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0624478
LogD (pH = 7.4)
1.0545149
Log P
1.0625498
Molar Refractivity
32.0007
Polarizability
12.179353
Polar Surface Area
60.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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