Molecule

ID:110130

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKey
OHPZPBNDOVQJMH-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
CCNS(=O)(=O)c1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
10.4049225
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6731772
LogD (pH = 7.4)
1.6728017
Log P
1.673182
Molar Refractivity
52.9024
Polarizability
21.051785
Polar Surface Area
46.17
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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