Molecule

ID:128477

General Information
Structure
MolImage
Molecular Formula
C₅H₃Cl₃O₃
Molecular Mass
217.43452
Exact Mass
215.914777
Charge
0
InChI
InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H
InChIKey
WNTRMRXAGJOLCU-UHFFFAOYSA-N
Canonic Smiles
ClC(C1=C(Cl)C(=O)OC1O)Cl
Isomeric Smiles
O=C1OC(O)C(=C1Cl)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
11.479716
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5472257
LogD (pH = 7.4)
1.5471901
Log P
1.5472262
Molar Refractivity
41.2304
Polarizability
16.307913
Polar Surface Area
46.53
Rotatable Bonds
1
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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