Molecule

ID:59650

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄S
Molecular Mass
279.31162
Exact Mass
279.0565289
Charge
0
InChI
InChI=1S/C13H13NO4S/c1-7-11(13(15)16)19-12(14-7)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)
InChIKey
XLOKWLWQQDZOIT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0777128
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.13334702
LogD (pH = 7.4)
-1.2024852
Log P
2.2628589
Molar Refractivity
80.9262
Polarizability
27.577576
Polar Surface Area
68.65
Rotatable Bonds
4
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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