Molecule

ID:59677

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₅
Molecular Mass
288.29524
Exact Mass
288.09977361
Charge
0
InChI
InChI=1S/C16H16O5/c1-8-13(20-9(2)15(17)18)7-6-11-10-4-3-5-12(10)16(19)21-14(8)11/h6-7,9H,3-5H2,1-2H3,(H,17,18)
InChIKey
DWNZLQPWQLNPRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
Isomeric Smiles
c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)O)C)CCC3
Calculated Properties
JChem
Acid pKa
3.236108
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6183391
LogD (pH = 7.4)
-0.577225
Log P
2.8616452
Molar Refractivity
75.0694
Polarizability
29.014772
Polar Surface Area
72.83
Rotatable Bonds
3
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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