Molecule

ID:86508

General Information
Structure
Molecular Formula
C₁₅H₁₃Cl₂NO₂S
Molecular Mass
342.24022
Exact Mass
341.00440502
Charge
0
InChI
InChI=1S/C15H13Cl2NO2S/c1-8-9(2)21-15(18-12(19)7-16)13(8)14(20)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,19)
InChIKey
SLIAPOPSOWGOSF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1sc(c(c1C(=O)c1ccc(cc1)Cl)C)C
Isomeric Smiles
s1c(c(c(c1C)C)C(=O)c1ccc(cc1)Cl)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.253708
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.5674105
LogD (pH = 7.4)
5.56684
Log P
5.5674176
Molar Refractivity
87.4177
Polarizability
32.819283
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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