Molecule

ID:59856

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₅
Molecular Mass
288.29524
Exact Mass
288.09977361
Charge
0
InChI
InChI=1S/C16H16O5/c1-9-6-12(20-8-14(17)18)15-10-4-2-3-5-11(10)16(19)21-13(15)7-9/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKey
UOCZEAJIBFMNTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
Isomeric Smiles
c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4993255
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7451264
LogD (pH = 7.4)
-0.63813716
Log P
2.7374496
Molar Refractivity
75.1765
Polarizability
29.014988
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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