Molecule

ID:52099

General Information
Structure
Molecular Formula
C₉H₄N₂O₂S₂
Molecular Mass
236.27026
Exact Mass
235.97141938
Charge
0
InChI
InChI=1S/C9H4N2O2S2/c12-9(13)6-1-7(10-4-14)3-8(2-6)11-5-15/h1-3H,(H,12,13)
InChIKey
FYIAGFHYULXJLE-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(N=C=S)cc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(cc(c1)N=C=S)N=C=S)O
Calculated Properties
JChem
Acid pKa
3.556241
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7367703
LogD (pH = 7.4)
0.31660986
Log P
3.6744792
Molar Refractivity
67.44
Polarizability
24.04473
Polar Surface Area
62.02
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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