Molecule

ID:12809

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClNOS
Molecular Mass
289.77988
Exact Mass
289.03281269
Charge
0
InChI
InChI=1S/C15H12ClNOS/c16-10-9-15(18)17-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)17/h1-8H,9-10H2
InChIKey
QDMBCNDXWXEIAF-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)N1c2ccccc2Sc2c1cccc2
Isomeric Smiles
c12c(N(c3c(S1)cccc3)C(=O)CCCl)cccc2
Calculated Properties
JChem
Acid pKa
17.631405
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7228408
LogD (pH = 7.4)
3.7228408
Log P
3.7228408
Molar Refractivity
79.8932
Polarizability
30.750057
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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