Molecule

ID:128897

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃O₁₂+
Molecular Mass
479.41082
Exact Mass
479.11895118
Charge
1
InChI
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
InChIKey
CCQDWIRWKWIUKK-QKYBYQKWSA-O
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O(c1c([o+]c2c(c1)c(O)cc(O)c2)c1cc(O)c(O)c(OC)c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
6.3943586
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
0.08186768
LogD (pH = 7.4)
-1.1331584
Log P
0.1343
Molar Refractivity
122.7207
Polarizability
46.563988
Polar Surface Area
202.67
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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