Molecule

ID:104697

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂NO₅S
Molecular Mass
356.2222
Exact Mass
355.00479895
Charge
0
InChI
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
InChIKey
OTVAEFIXJLOWRX-UHFFFAOYSA-N
Canonic Smiles
OCC(C(c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
Isomeric Smiles
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
7.6499147
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.22368595
LogD (pH = 7.4)
-0.38777936
Log P
-0.22097217
Molar Refractivity
79.8796
Polarizability
31.870874
Polar Surface Area
103.7
Rotatable Bonds
6
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
Molecule Details
References
Bioactivity
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