Molecule

ID:104209

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₆
Molecular Mass
220.21974
Exact Mass
220.09468823
Charge
0
InChI
InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKey
BGGCXQKYCBBHAH-OZRXBMAMSA-N
Canonic Smiles
OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)O
Isomeric Smiles
O1C(O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]12)(C)C
Calculated Properties
JChem
Acid pKa
12.800016
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.2301146
LogD (pH = 7.4)
-1.2301164
Log P
-1.2301146
Molar Refractivity
48.1304
Polarizability
20.00014
Polar Surface Area
88.38
Rotatable Bonds
2
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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