Molecule

ID:40599

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNOS
Molecular Mass
249.71602
Exact Mass
249.00151256
Charge
0
InChI
InChI=1S/C12H8ClNOS/c13-10-3-1-2-4-11(10)16-12-6-5-9(8-15)7-14-12/h1-8H
InChIKey
QIAJOFDSYGFTMH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)Sc1ccccc1Cl
Isomeric Smiles
S(c1ncc(C=O)cc1)c1c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8552866
LogD (pH = 7.4)
3.855327
Log P
3.8553274
Molar Refractivity
68.2875
Polarizability
25.846245
Polar Surface Area
29.96
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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