Molecule

ID:115323

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃OS₂
Molecular Mass
249.31208
Exact Mass
249.00305386
Charge
0
InChI
InChI=1S/C10H7N3OS2/c1-5-11-8-9(16-5)7(12-13-10(8)14)6-3-2-4-15-6/h2-4H,1H3,(H,13,14)
InChIKey
PAEYUXIRLLZFOW-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(n1)c(=O)[nH]nc2c1cccs1
Isomeric Smiles
c12c(nc(s2)C)c(=O)[nH]nc1c1sccc1
Calculated Properties
JChem
Acid pKa
10.348149
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9497628
LogD (pH = 7.4)
1.949335
Log P
1.9497683
Molar Refractivity
62.1201
Polarizability
22.9134
Polar Surface Area
54.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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