Molecule

ID:60048

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₅
Molecular Mass
276.28454
Exact Mass
276.09977361
Charge
0
InChI
InChI=1S/C15H16O5/c1-2-3-4-10-7-15(18)20-13-8-11(5-6-12(10)13)19-9-14(16)17/h5-8H,2-4,9H2,1H3,(H,16,17)
InChIKey
JLZMMXHFTDPQPW-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
Isomeric Smiles
c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CCCC
Calculated Properties
JChem
Acid pKa
3.1151087
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.38016126
LogD (pH = 7.4)
-0.72245055
Log P
2.7367723
Molar Refractivity
72.1814
Polarizability
27.971361
Polar Surface Area
72.83
Rotatable Bonds
6
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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