Molecule
ID:120410
General Information
Molecular Formula
C₁₃H₉N₃O₄S₂
Molecular Mass
335.35826
Exact Mass
335.00344778
Charge
0
InChI
InChI=1S/C13H9N3O4S2/c17-13(18)8-3-1-4-9(7-8)16-22(19,20)11-6-2-5-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
InChIKey
RAXRAURQKQCJIS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nsn2
Isomeric Smiles
S(=O)(=O)(c1c2nsnc2ccc1)Nc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9649165
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.69802785
LogD (pH = 7.4)
-1.4671164
Log P
2.262123
Molar Refractivity
80.6288
Polarizability
32.07944
Polar Surface Area
109.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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