Molecule

ID:59976

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₅
Molecular Mass
276.28454
Exact Mass
276.09977361
Charge
0
InChI
InChI=1S/C15H16O5/c1-4-10-7-13(16)20-12-6-8(2)5-11(14(10)12)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
InChIKey
PPSGPOYIPZNDKA-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CC
Calculated Properties
JChem
Acid pKa
3.4863071
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9249856
LogD (pH = 7.4)
-0.4496091
Log P
2.9298205
Molar Refractivity
72.5145
Polarizability
27.899052
Polar Surface Area
72.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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