Molecule

ID:33313

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₃S
Molecular Mass
198.19914
Exact Mass
198.00991306
Charge
0
InChI
InChI=1S/C7H6N2O3S/c10-13(11,12)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
GWXQTTKUYBEZBP-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(S(=O)(=O)O)nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
-5.1048207
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2556264
LogD (pH = 7.4)
-1.2597867
Log P
-1.4815315
Molar Refractivity
45.0643
Polarizability
19.277485
Polar Surface Area
83.05
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
No Data Available
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Molecule Details
References
Bioactivity
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