Molecule

ID:43362

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄S
Molecular Mass
279.31162
Exact Mass
279.0565289
Charge
0
InChI
InChI=1S/C13H13NO4S/c1-3-18-13(16)10-11(15)14-12(19-10)8-4-6-9(17-2)7-5-8/h4-7,15H,3H2,1-2H3
InChIKey
ATRHVRUEMXFHJB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)c1ccc(cc1)OC
Isomeric Smiles
c1(c(nc(s1)c1ccc(cc1)OC)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.379106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9327486
LogD (pH = 7.4)
3.9323149
Log P
3.932754
Molar Refractivity
81.6836
Polarizability
27.831049
Polar Surface Area
68.65
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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