Molecule

ID:33347

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃S
Molecular Mass
212.22572
Exact Mass
212.02556313
Charge
0
InChI
InChI=1S/C8H8N2O3S/c1-5-3-2-4-6-7(5)10-8(9-6)14(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChIKey
BKHHQZSDBCGKCD-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc([nH]2)S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c([nH]1)cccc2C
Calculated Properties
JChem
Acid pKa
-4.950686
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.74219966
LogD (pH = 7.4)
-0.74186754
Log P
-0.96837
Molar Refractivity
50.1055
Polarizability
21.034159
Polar Surface Area
83.05
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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