Molecule

ID:12862

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₄S₂
Molecular Mass
335.35826
Exact Mass
335.00344778
Charge
0
InChI
InChI=1S/C13H9N3O4S2/c17-13(18)8-4-1-2-5-9(8)16-22(19,20)11-7-3-6-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
InChIKey
VUAJTZUMXHXMEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1NS(=O)(=O)c1cccc2c1nsn2
Isomeric Smiles
c12c(nsn1)c(ccc2)S(=O)(=O)Nc1c(cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0301523
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.76494926
LogD (pH = 7.4)
-1.2940512
Log P
2.262123
Molar Refractivity
80.6288
Polarizability
32.081078
Polar Surface Area
109.25
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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