Molecule

ID:104015

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₈O₅
Molecular Mass
420.49752
Exact Mass
420.193674
Charge
0
InChI
InChI=1S/C26H28O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25+,26-/m0/s1
InChIKey
NAQUAXSCBJPECG-SSUZURRFSA-N
Canonic Smiles
O[C@H]1O[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
Isomeric Smiles
O[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.343033
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.800594
LogD (pH = 7.4)
4.800545
Log P
4.800595
Molar Refractivity
118.0523
Polarizability
46.89731
Polar Surface Area
57.15
Rotatable Bonds
10
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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