Molecule

ID:61802

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀O₉
Molecular Mass
404.3674
Exact Mass
404.11073222
Charge
0
InChI
InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m1./s1
InChIKey
FOTRUJUPLHRVNU-QNBGGDODSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.O
Isomeric Smiles
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.O
Calculated Properties
JChem
Acid pKa
2.8210018
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7829022
LogD (pH = 7.4)
-1.8656341
Log P
4.1886425
Molar Refractivity
95.9398
Polarizability
37.12853
Polar Surface Area
127.2
Rotatable Bonds
9
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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