Molecule

ID:59755

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂O₅
Molecular Mass
284.26348
Exact Mass
284.06847348
Charge
0
InChI
InChI=1S/C16H12O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h2-7H,8H2,1H3,(H,17,18)
InChIKey
WADNBVMGEJFFIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
Isomeric Smiles
c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O)cccc3
Calculated Properties
JChem
Acid pKa
3.2539885
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.53263396
LogD (pH = 7.4)
-0.6763862
Log P
2.7590609
Molar Refractivity
74.5281
Polarizability
29.743322
Polar Surface Area
72.83
Rotatable Bonds
3
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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