Molecule

ID:57704

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClN₂O₃S
Molecular Mass
338.8092
Exact Mass
338.04919103
Charge
0
InChI
InChI=1S/C15H15ClN2O3S/c1-3-21-15(20)11-8(2)12(22-13(11)17)14(19)18-10-7-5-4-6-9(10)16/h4-7H,3,17H2,1-2H3,(H,18,19)
InChIKey
ITXFMDLPXNTRBT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1Cl
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1c(Cl)cccc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.411275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.4428277
LogD (pH = 7.4)
4.442431
Log P
4.442833
Molar Refractivity
88.9616
Polarizability
32.74641
Polar Surface Area
81.42
Rotatable Bonds
5
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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