Molecule

ID:40449

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNS
Molecular Mass
249.75908
Exact Mass
249.03789807
Charge
0
InChI
InChI=1S/C13H12ClNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChIKey
GLWJXRWRWISHMX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CSc1ccc(cc1)Cl
Isomeric Smiles
S(c1ccc(Cl)cc1)Cc1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.973978
LogD (pH = 7.4)
3.9969754
Log P
3.9972768
Molar Refractivity
72.9839
Polarizability
27.812721
Polar Surface Area
26.02
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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