Molecule

ID:57920

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c1-6-5-7-3(2-10-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
NNIZZJACYYYSFG-UHFFFAOYSA-N
Canonic Smiles
CNc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)NC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9352481
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7507311
LogD (pH = 7.4)
-2.3687265
Log P
0.8325
Molar Refractivity
37.8177
Polarizability
13.600669
Polar Surface Area
62.22
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
No Data Available
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Molecule Details
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References
Bioactivity
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