Molecule

ID:12808

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Cl₂NOS
Molecular Mass
324.22494
Exact Mass
322.99384034
Charge
0
InChI
InChI=1S/C15H11Cl2NOS/c16-8-7-15(19)18-11-3-1-2-4-13(11)20-14-6-5-10(17)9-12(14)18/h1-6,9H,7-8H2
InChIKey
NXCPSOJXOWCPQZ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)N1c2ccccc2Sc2c1cc(Cl)cc2
Isomeric Smiles
c12c(N(c3c(S1)ccc(c3)Cl)C(=O)CCCl)cccc2
Calculated Properties
JChem
Acid pKa
17.627468
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.3268857
LogD (pH = 7.4)
4.3268857
Log P
4.3268857
Molar Refractivity
84.698
Polarizability
32.63416
Polar Surface Area
20.31
Rotatable Bonds
2
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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