Molecule

ID:59680

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄S
Molecular Mass
279.31162
Exact Mass
279.0565289
Charge
0
InChI
InChI=1S/C13H13NO4S/c1-17-10-4-3-8(5-11(10)18-2)13-14-9(7-19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKey
GIKGQBQBMPIEKG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1scc(n1)CC(=O)O
Isomeric Smiles
n1c(scc1CC(=O)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.865358
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.70352715
LogD (pH = 7.4)
-0.8772279
Log P
2.250714
Molar Refractivity
80.23
Polarizability
27.656485
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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