Molecule

ID:76864

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₄S
Molecular Mass
175.1625
Exact Mass
174.99392865
Charge
0
InChI
InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)
InChIKey
AZRCSTMIVMQIPR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccncc1S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(ccnc1)O)O
Calculated Properties
JChem
Acid pKa
-4.618203
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0930383
LogD (pH = 7.4)
-2.093952
Log P
-1.8787478
Molar Refractivity
36.5045
Polarizability
14.816851
Polar Surface Area
87.49
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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