Molecule

ID:59644

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈O₄
Molecular Mass
228.20022
Exact Mass
228.04225874
Charge
0
InChI
InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H
InChIKey
VLXAGAKGJMXVQF-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)oc(=O)c1c2cccc1
Isomeric Smiles
c12c3c(c(=O)oc1cc(cc2O)O)cccc3
Calculated Properties
JChem
Acid pKa
7.31223
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3115973
LogD (pH = 7.4)
1.9614543
Log P
2.3181968
Molar Refractivity
60.9009
Polarizability
24.313503
Polar Surface Area
66.76
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
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References
Bioactivity
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