Molecule

ID:19296

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-3-4(5(9)10-2)11-6(7)8-3/h1-2H3,(H2,7,8)
InChIKey
TYUGYIMCRDPMPJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(sc1C(=O)OC)N
Isomeric Smiles
c1(c(nc(s1)N)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.298966
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.75400794
LogD (pH = 7.4)
0.7546411
Log P
0.7546492
Molar Refractivity
41.841
Polarizability
15.567532
Polar Surface Area
65.21
Rotatable Bonds
2
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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