Molecule

ID:104135

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₈
Molecular Mass
246.1709
Exact Mass
246.03756728
Charge
0
InChI
InChI=1S/C9H6O6.2H2O/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H2
InChIKey
HFUPKLOIWLIWTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(cccc1C(=O)O)C(=O)O.O.O
Isomeric Smiles
O.O.OC(=O)c1cccc(C(=O)O)c1C(=O)O
Calculated Properties
JChem
Acid pKa
2.2311928
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.712916
LogD (pH = 7.4)
-6.8189883
Log P
0.94599456
Molar Refractivity
47.8266
Polarizability
17.582567
Polar Surface Area
111.9
Rotatable Bonds
3
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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