Molecule

ID:77837

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₆
Molecular Mass
226.1828
Exact Mass
226.04773804
Charge
0
InChI
InChI=1S/C10H6O4.2H2O/c11-5-9(13)7-1-2-8(4-3-7)10(14)6-12;;/h1-6H;2*1H2
InChIKey
QVYLUAMYDJYVFM-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)C(=O)C=O.O.O
Isomeric Smiles
O=C(c1ccc(cc1)C(=O)C=O)C=O.O.O
Calculated Properties
JChem
Acid pKa
13.684371
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2678822
LogD (pH = 7.4)
1.267882
Log P
1.2678822
Molar Refractivity
48.5762
Polarizability
17.998547
Polar Surface Area
68.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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