Molecule

ID:26333

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S
Molecular Mass
243.27952
Exact Mass
243.0565289
Charge
0
InChI
InChI=1S/C10H13NO4S/c1-4-15-9(12)6-5(2)7(10(13)14-3)16-8(6)11/h4,11H2,1-3H3
InChIKey
NWBZZEHPWCFYSW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)OC
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.969611
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7503805
LogD (pH = 7.4)
2.7503805
Log P
2.7503805
Molar Refractivity
60.6486
Polarizability
22.730326
Polar Surface Area
78.62
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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