Molecule

ID:16397

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₅
Molecular Mass
248.23138
Exact Mass
248.06847348
Charge
0
InChI
InChI=1S/C13H12O5/c1-16-11-4-2-3-5-12(11)18-8-10-6-9(7-17-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
FSDGPLUOJFBNLG-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCc1occ(c1)C(=O)O
Isomeric Smiles
c1(c(cccc1)OC)OCc1cc(co1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.303151
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8786114
LogD (pH = 7.4)
-0.8604912
Log P
2.100206
Molar Refractivity
63.2441
Polarizability
24.215107
Polar Surface Area
68.9
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
Molecule Details
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References
Bioactivity
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