Molecule

ID:60049

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₅
Molecular Mass
262.25796
Exact Mass
262.08412355
Charge
0
InChI
InChI=1S/C14H14O5/c1-2-3-9-6-14(17)19-12-7-10(4-5-11(9)12)18-8-13(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKey
QIDUPXBFHWESTC-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
Isomeric Smiles
c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CCC
Calculated Properties
JChem
Acid pKa
3.115113
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.06440333
LogD (pH = 7.4)
-1.1670185
Log P
2.2922037
Molar Refractivity
67.5804
Polarizability
26.13982
Polar Surface Area
72.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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