Molecule

ID:41016

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
RXHIHKOQEFDAFN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C)CSCC(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.997259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.007511934
LogD (pH = 7.4)
-1.6560385
Log P
1.5046016
Molar Refractivity
64.6746
Polarizability
24.262257
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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