Molecule

ID:128726

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂O₉
Molecular Mass
430.40468
Exact Mass
430.12638228
Charge
0
InChI
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3
InChIKey
MGJLSBDCWOSMHL-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)C(C(C1O)O)O
Isomeric Smiles
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.20014
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
0.6082636
LogD (pH = 7.4)
0.6082568
Log P
0.6082637
Molar Refractivity
106.3287
Polarizability
42.069378
Polar Surface Area
134.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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