Molecule

ID:13900

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKey
WYTHTMKMOSPACP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1c1ccccc1
Isomeric Smiles
c1(c(csc1N)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.596935
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7482681
LogD (pH = 7.4)
3.7482681
Log P
3.7482681
Molar Refractivity
68.9342
Polarizability
27.336939
Polar Surface Area
52.32
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
References
Bioactivity
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