Molecule

ID:3412

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Cl₂NO₂S
Molecular Mass
280.17084
Exact Mass
278.98875496
Charge
0
InChI
InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
InChIKey
ZKLFUOFLXGWIIY-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)COc1ccc(cc1Cl)Cl
Isomeric Smiles
O=C(NCCS)COc1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
10.07117
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3237298
LogD (pH = 7.4)
2.3228822
Log P
2.3237405
Molar Refractivity
67.4092
Polarizability
26.473438
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.07
LOG S
-3.68
Solubility (Water)
5.84e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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