Molecule

ID:89850

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆O₆
Molecular Mass
220.21974
Exact Mass
220.09468823
Charge
0
InChI
InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6+,7+,8+,9-/m1/s1
InChIKey
XJNKZTHFPGIJNS-ZTKNNBQKSA-N
Canonic Smiles
C=CCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
Isomeric Smiles
O1[C@@H](OCC=C)[C@@H](O)[C@H]([C@H]([C@H]1CO)O)O
Calculated Properties
JChem
Acid pKa
12.210525
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.5581629
LogD (pH = 7.4)
-1.5581696
Log P
-1.5581629
Molar Refractivity
49.8373
Polarizability
20.377367
Polar Surface Area
99.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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