Molecule

ID:54136

General Information
Structure
Molecular Formula
C₁₃H₁₆O₅
Molecular Mass
252.26314
Exact Mass
252.09977361
Charge
0
InChI
InChI=1S/C13H16O5/c1-4-17-13(15)12(9(2)14)18-11-7-5-10(16-3)6-8-11/h5-8,12H,4H2,1-3H3
InChIKey
PIJKLMFBBJCAOC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(=O)C)Oc1ccc(cc1)OC
Isomeric Smiles
c1c(ccc(c1)OC(C(=O)OCC)C(=O)C)OC
Calculated Properties
JChem
Acid pKa
13.9479685
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1958654
LogD (pH = 7.4)
2.1958654
Log P
1.9625322
Molar Refractivity
64.1179
Polarizability
25.452467
Polar Surface Area
61.83
Rotatable Bonds
7
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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