Molecule

ID:43030

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆O₅
Molecular Mass
348.34874
Exact Mass
348.09977361
Charge
0
InChI
InChI=1S/C21H16O5/c1-24-17-12-14(20(22)23)13-18-19(17)26-21(25-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,22,23)
InChIKey
GPIAHEOCAUKJPB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc2c1OC(O2)(c1ccccc1)c1ccccc1)C(=O)O
Isomeric Smiles
C1(Oc2c(O1)cc(C(=O)O)cc2OC)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8525918
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.3440018
LogD (pH = 7.4)
1.7579829
Log P
4.9954214
Molar Refractivity
94.8052
Polarizability
36.80398
Polar Surface Area
64.99
Rotatable Bonds
4
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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