Molecule

ID:116266

General Information
Structure
Molecular Formula
C₉H₉N₃O₃S
Molecular Mass
239.25106
Exact Mass
239.03646216
Charge
0
InChI
InChI=1S/C9H9N3O3S/c10-9-12-11-8(15-9)6-16(13,14)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
AASVJLPOWFIKCY-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(Cc1oc(nn1)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.532469
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.095475055
LogD (pH = 7.4)
-0.09550481
Log P
-0.095474645
Molar Refractivity
58.8515
Polarizability
22.25797
Polar Surface Area
99.08
Rotatable Bonds
3
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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