Molecule

ID:59751

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₅
Molecular Mass
276.28454
Exact Mass
276.09977361
Charge
0
InChI
InChI=1S/C15H16O5/c1-8-10-4-6-12(19-3)9(2)14(10)20-15(18)11(8)5-7-13(16)17/h4,6H,5,7H2,1-3H3,(H,16,17)
InChIKey
HBQUXVLMABKFQJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8014243
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7021305
LogD (pH = 7.4)
-0.8587775
Log P
2.4029503
Molar Refractivity
72.5595
Polarizability
27.899574
Polar Surface Area
72.83
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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