Molecule

ID:40751

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂S
Molecular Mass
281.75788
Exact Mass
281.02772731
Charge
0
InChI
InChI=1S/C13H12ClNO2S/c1-3-17-13(16)11-8(2)15-12(18-11)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3
InChIKey
YIMRAKWJMQTGSY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)c1ccccc1Cl
Isomeric Smiles
c1(sc(nc1C)c1c(Cl)cccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.884946
LogD (pH = 7.4)
3.884948
Log P
3.884948
Molar Refractivity
82.3223
Polarizability
28.331554
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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