Molecule

ID:105542

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄O₈
Molecular Mass
214.17056
Exact Mass
214.06886741
Charge
0
InChI
InChI=1S/C6H12O7.H2O/c7-1-2-3(8)4(9)5(10)6(12-2)13-11;/h2-11H,1H2;1H2/t2-,3+,4+,5-,6-;/m1./s1
InChIKey
CUTQXGYWZFQBTO-ZFWXJGAOSA-N
Canonic Smiles
OC[C@H]1O[C@H](OO)[C@@H]([C@H]([C@H]1O)O)O.O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OO)CO.O
Calculated Properties
JChem
Acid pKa
11.482148
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.4832044
LogD (pH = 7.4)
-2.4832397
Log P
-2.483204
Molar Refractivity
37.273598
Polarizability
15.946579
Polar Surface Area
119.61
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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