Molecule

ID:54788

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄S
Molecular Mass
281.3275
Exact Mass
281.07217897
Charge
0
InChI
InChI=1S/C13H15NO4S/c1-3-18-13(17)11-10-8(16)5-4-6-9(10)19-12(11)14-7(2)15/h3-6H2,1-2H3,(H,14,15)
InChIKey
NODWCTJBHNGPER-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C)sc2c1C(=O)CCC2
Isomeric Smiles
c1(c(sc2c1C(=O)CCC2)NC(=O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.1727295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6079886
LogD (pH = 7.4)
2.6073015
Log P
2.6079974
Molar Refractivity
72.1674
Polarizability
26.960579
Polar Surface Area
72.47
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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