Molecule

ID:18533

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3
InChIKey
MKJQYFVTEPGXIE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccsc1N
Isomeric Smiles
c1(c(scc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.752325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1010427
LogD (pH = 7.4)
2.1010427
Log P
2.1010427
Molar Refractivity
43.798
Polarizability
16.45437
Polar Surface Area
52.32
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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