Molecule

ID:58823

General Information
Structure
Molecular Formula
C₉H₇N₃O₂S₂
Molecular Mass
253.30078
Exact Mass
252.99796848
Charge
0
InChI
InChI=1S/C9H7N3O2S2/c13-9(14)5-2-1-3-6(4-5)10-8-7(15)11-12-16-8/h1-4,10,15H,(H,13,14)
InChIKey
QCSYOUZRIPAPOE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Nc1snnc1S
Isomeric Smiles
c1(c(nns1)S)Nc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.7403193
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.6750447
LogD (pH = 7.4)
-0.54507965
Log P
2.5131528
Molar Refractivity
63.5816
Polarizability
23.476822
Polar Surface Area
75.11
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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