Molecule

ID:101010

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNOS
Molecular Mass
251.7319
Exact Mass
251.01716263
Charge
0
InChI
InChI=1S/C12H10ClNOS/c1-8(15)10-6-14-12(16-7-10)9-2-4-11(13)5-3-9/h2-6H,7H2,1H3
InChIKey
NEKOTKLWPGNIOI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1=CN=C(SC1)c1ccc(cc1)Cl
Isomeric Smiles
N1=C(SCC(=C1)C(=O)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
18.842604
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1521513
LogD (pH = 7.4)
3.1616292
Log P
3.1617513
Molar Refractivity
68.6162
Polarizability
26.14708
Polar Surface Area
29.43
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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