Molecule

ID:66242

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₀O₅
Molecular Mass
364.3912
Exact Mass
364.13107374
Charge
0
InChI
InChI=1S/C22H18O4.H2O/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18;/h1-14H,15-16H2;1H2
InChIKey
KBDOJJCCLUXJLQ-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1.O
Isomeric Smiles
C(=O)(C=O)c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1.O
Calculated Properties
JChem
Acid pKa
14.025543
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.7541676
LogD (pH = 7.4)
4.7541676
Log P
4.7541676
Molar Refractivity
99.4687
Polarizability
38.348335
Polar Surface Area
52.6
Rotatable Bonds
8
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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