Molecule

ID:35641

General Information
Structure
Molecular Formula
C₁₃H₁₁ClO₃S
Molecular Mass
282.74264
Exact Mass
282.01174289
Charge
0
InChI
InChI=1S/C13H11ClO3S/c14-11-4-2-1-3-9(11)7-18-8-10-5-6-12(17-10)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKey
DBHWZTZZHOQMIP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CSCc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)CSCc1c(Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1149933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1942195
LogD (pH = 7.4)
0.09169763
Log P
3.5509377
Molar Refractivity
72.6987
Polarizability
27.774364
Polar Surface Area
50.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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