Molecule

ID:26363

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
InChIKey
WJZCEFNVWQJNQI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(sc1N)CC
Isomeric Smiles
c1(c(sc(c1)CC)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
18.557158
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1914723
LogD (pH = 7.4)
3.1914723
Log P
3.1914723
Molar Refractivity
53.3783
Polarizability
20.0335
Polar Surface Area
52.32
Rotatable Bonds
4
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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