Molecule

ID:102172

General Information
Structure
MolImage
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-/m1/s1
InChIKey
OJYGBLRPYBAHRT-IPQSZEQASA-N
Canonic Smiles
OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O
Isomeric Smiles
C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O
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
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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