Molecule

ID:58091

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃S
Molecular Mass
289.3495
Exact Mass
289.07726435
Charge
0
InChI
InChI=1S/C15H15NO3S/c1-3-19-15(18)12-11(10-7-5-4-6-8-10)13(9(2)17)20-14(12)16/h4-8H,3,16H2,1-2H3
InChIKey
XLOPUMWFWQWPFE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1c1ccccc1)C(=O)C
Isomeric Smiles
c1(c(N)sc(c1c1ccccc1)C(=O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.213482
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.438355
LogD (pH = 7.4)
3.438355
Log P
3.438355
Molar Refractivity
79.1211
Polarizability
31.0914
Polar Surface Area
69.39
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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