Molecule

ID:117836

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-2-7-6-8-4(3-11-6)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
WSXITIJJLMMEAP-UHFFFAOYSA-N
Canonic Smiles
CCNc1nc(cs1)C(=O)O
Isomeric Smiles
c1(nc(sc1)NCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9346948
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.39400575
LogD (pH = 7.4)
-2.0119705
Log P
1.1893079
Molar Refractivity
42.5663
Polarizability
15.40864
Polar Surface Area
62.22
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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