Molecule
ID:119248
General Information
Molecular Formula
C₈H₁₁Cl₃O₆
Molecular Mass
309.52834
Exact Mass
307.96212111
Charge
0
InChI
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1
InChIKey
OJYGBLRPYBAHRT-OPKHMCHVSA-N
Canonic Smiles
OCC([C@H]1OC2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O
Isomeric Smiles
[C@@H]12C(O[C@@H]([C@@H]2O)C(O)CO)O[C@@H](O1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
12.800186
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.08322292
LogD (pH = 7.4)
0.08322121
Log P
0.08322294
Molar Refractivity
58.1489
Polarizability
24.079504
Polar Surface Area
88.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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