Molecule

ID:64482

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)8-6(7)11-3/h1-2H3,(H2,7,8)
InChIKey
ZPFCEYUYBJVUED-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(nc1C(=O)OC)N
Isomeric Smiles
c1(nc(sc1C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.11203
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.321313
LogD (pH = 7.4)
1.3225352
Log P
1.3225508
Molar Refractivity
42.1497
Polarizability
15.567882
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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