Molecule

ID:128557

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂O₉
Molecular Mass
418.39398
Exact Mass
418.12638228
Charge
0
InChI
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3
InChIKey
CCJBNIRSVUKABH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC
Isomeric Smiles
COc1c(cc(cc1)c1c(c(=O)c2c(o1)c(c(c(c2OC)OC)OC)OC)O)OC
Calculated Properties
JChem
Acid pKa
8.6502075
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
1.7742261
LogD (pH = 7.4)
1.7507912
Log P
1.7745332
Molar Refractivity
107.7178
Polarizability
41.104424
Polar Surface Area
101.91
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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