Molecule

ID:30748

General Information
Structure
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c1-4-5(8-11-7-4)2-12-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
PNNIHSFKFPYVMU-UHFFFAOYSA-N
Canonic Smiles
Cc1nonc1CSCC(=O)O
Isomeric Smiles
c1(nonc1C)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6869414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2063677
LogD (pH = 7.4)
-3.7056322
Log P
-0.39494452
Molar Refractivity
44.324
Polarizability
16.492847
Polar Surface Area
76.22
Rotatable Bonds
4
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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