Molecule

ID:103056

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₀O₁₁
Molecular Mass
520.4411
Exact Mass
520.10056146
Charge
0
InChI
InChI=1S/C27H20O11/c28-19-10-21-17(8-12(19)2-5-23(30)31)27(16-4-1-14(25(34)35)7-15(16)26(36)38-27)18-9-13(3-6-24(32)33)20(29)11-22(18)37-21/h1,4,7-11,28-29H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)
InChIKey
DPEZGLOXYHZHIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)O)cc(c(c1)O)CCC(=O)O
Isomeric Smiles
OC(=O)CCc1cc2c(Oc3cc(O)c(CCC(=O)O)cc3C32OC(=O)c2c3ccc(c2)C(=O)O)cc1O
Calculated Properties
JChem
Acid pKa
2.7094574
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-2.8116667
LogD (pH = 7.4)
-6.511945
Log P
3.7025597
Molar Refractivity
130.2935
Polarizability
49.00258
Polar Surface Area
187.89
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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