Molecule

ID:6395

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆O₈
Molecular Mass
408.35764
Exact Mass
408.08451747
Charge
0
InChI
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3
InChIKey
SEGSDVUVOWIWFX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1c(O)oc2c(c1=O)cccc2)c1c(O)oc2c(c1=O)cccc2
Isomeric Smiles
o1c(O)c(C(c2c(=O)c3c(oc2O)cccc3)C(=O)OCC)c(=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
6.7310805
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.1941555
LogD (pH = 7.4)
2.2480903
Log P
3.2191772
Molar Refractivity
123.2018
Polarizability
39.938553
Polar Surface Area
119.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.18
LOG S
-3.68
Solubility (Water)
8.61e-02 g/l
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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