Molecule

ID:106050

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₉
Molecular Mass
352.29284
Exact Mass
352.07943209
Charge
0
InChI
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)
InChIKey
ARQXEQLMMNGFDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)O
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(OC1OC(C(O)C(O)C1O)C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.9729717
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.6557503
LogD (pH = 7.4)
-3.6463246
Log P
-0.16860466
Molar Refractivity
79.8233
Polarizability
31.865303
Polar Surface Area
142.75
Rotatable Bonds
3
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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