Molecule

ID:81863

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅ClO₆
Molecular Mass
242.6541
Exact Mass
242.05571588
Charge
0
InChI
InChI=1S/C8H15ClO6/c9-1-2-14-8(4-10)7(13)6(12)5(11)3-15-8/h5-7,10-13H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKey
UNKSWTOXDXZLNE-OOJXKGFFSA-N
Canonic Smiles
ClCCO[C@]1(CO)OC[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O1[C@]([C@H]([C@@H]([C@@H](C1)O)O)O)(OCCCl)CO
Calculated Properties
JChem
Acid pKa
12.070422
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.4503831
LogD (pH = 7.4)
-1.4503922
Log P
-1.450383
Molar Refractivity
50.4553
Polarizability
20.757692
Polar Surface Area
99.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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