Molecule

ID:72252

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₂O₃S
Molecular Mass
172.16186
Exact Mass
171.994263
Charge
0
InChI
InChI=1S/C5H4N2O3S/c8-3(4(9)10)7-5-6-1-2-11-5/h1-2H,(H,9,10)(H,6,7,8)
InChIKey
OPYBRLFGZHVSOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5958446
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8809903
LogD (pH = 7.4)
-3.0139918
Log P
0.33464125
Molar Refractivity
37.3976
Polarizability
13.801999
Polar Surface Area
79.29
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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