Molecule

ID:129642

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₃O₈
Molecular Mass
397.63346
Exact Mass
396.01455061
Charge
0
InChI
InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey
BAQAVOSOZGMPRM-QBMZZYIRSA-N
Canonic Smiles
ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl
Isomeric Smiles
Cl[C@H]1[C@H](O[C@H](O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CCl)CCl)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
11.90852
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.46505958
LogD (pH = 7.4)
-0.46507284
Log P
-0.4650594
Molar Refractivity
77.9271
Polarizability
32.654526
Polar Surface Area
128.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation