Molecule

ID:18500

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂S
Molecular Mass
171.21686
Exact Mass
171.03539953
Charge
0
InChI
InChI=1S/C7H9NO2S/c1-4-6(3-7(9)10)11-5(2)8-4/h3H2,1-2H3,(H,9,10)
InChIKey
VVEIGFCSKPLKGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1CC(=O)O)C
Isomeric Smiles
c1(sc(nc1C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.550462
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.51920944
LogD (pH = 7.4)
-2.2554817
Log P
0.33943975
Molar Refractivity
41.3903
Polarizability
15.912592
Polar Surface Area
50.19
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
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Molecule Details
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References
Bioactivity
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