Molecule

ID:89232

General Information
Structure
Molecular Formula
C₅H₆N₂O₃S
Molecular Mass
174.17774
Exact Mass
174.00991306
Charge
0
InChI
InChI=1S/C5H6N2O3S/c6-5-2-1-4(3-7-5)11(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)
InChIKey
YXFLGKSXYWHALA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cn1)S(=O)(=O)O
Isomeric Smiles
n1c(ccc(c1)S(=O)(=O)O)N
Calculated Properties
JChem
Acid pKa
-4.2893763
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.8053327
LogD (pH = 7.4)
-2.6774065
Log P
-2.964814
Molar Refractivity
39.5375
Polarizability
15.298223
Polar Surface Area
93.28
Rotatable Bonds
1
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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