Molecule

ID:85174

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂S
Molecular Mass
158.17834
Exact Mass
158.01499844
Charge
0
InChI
InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)
InChIKey
DYCLHZPOADTVKK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cs1)CC(=O)O
Isomeric Smiles
s1cc(CC(=O)O)nc1N
Calculated Properties
JChem
Acid pKa
2.8071077
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1468493
LogD (pH = 7.4)
-2.5119069
Log P
-0.93457663
Molar Refractivity
36.3757
Polarizability
13.604178
Polar Surface Area
76.21
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
References
Bioactivity
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