Molecule

ID:80446

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)10-7-5-4-6-13-7/h4-6H,1-3H3,(H,10,11)
InChIKey
QTXXTRMGTVEBIN-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccs1
Isomeric Smiles
N(c1cccs1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.569106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8306446
LogD (pH = 7.4)
2.830617
Log P
2.8306448
Molar Refractivity
52.6159
Polarizability
20.118166
Polar Surface Area
38.33
Rotatable Bonds
3
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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