Molecule

ID:26376

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO₂S
Molecular Mass
302.17636
Exact Mass
300.97310489
Charge
0
InChI
InChI=1S/C12H9Cl2NO2S/c1-17-12(16)10-8(5-18-11(10)15)7-3-2-6(13)4-9(7)14/h2-5H,15H2,1H3
InChIKey
GIOFCQOUWOEQFQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)scc1c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(c(csc1N)c1c(cc(cc1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.558615
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5995493
LogD (pH = 7.4)
4.5995493
Log P
4.5995493
Molar Refractivity
73.7952
Polarizability
29.2888
Polar Surface Area
52.32
Rotatable Bonds
3
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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