Molecule

ID:40614

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₂O₃S
Molecular Mass
303.16112
Exact Mass
301.95712048
Charge
0
InChI
InChI=1S/C12H8Cl2O3S/c13-8-2-1-7(9(14)5-8)6-17-10-3-4-18-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey
SVSXLWLNEZRAIY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)COc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)OCc1c(cc(cc1)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0774403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8833117
LogD (pH = 7.4)
1.205618
Log P
4.318601
Molar Refractivity
70.8895
Polarizability
27.328802
Polar Surface Area
46.53
Rotatable Bonds
4
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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