Molecule

ID:17680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₅
Molecular Mass
240.25244
Exact Mass
240.09977361
Charge
0
InChI
InChI=1S/C12H16O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)
InChIKey
RZQMALHEURKIFF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(CCC(=O)O)O)OC
Isomeric Smiles
c1(c(ccc(c1)OC)OC)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.9592624
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.59465265
LogD (pH = 7.4)
-2.2279902
Log P
0.9539778
Molar Refractivity
61.0095
Polarizability
23.914246
Polar Surface Area
75.99
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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