Molecule

ID:60820

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃OS₂
Molecular Mass
251.32796
Exact Mass
251.01870392
Charge
0
InChI
InChI=1S/C10H9N3OS2/c14-5-6-15-9-11-12-10-13(9)7-3-1-2-4-8(7)16-10/h1-4,14H,5-6H2
InChIKey
DFQOZENOHDTLHL-UHFFFAOYSA-N
Canonic Smiles
OCCSc1nnc2n1c1ccccc1s2
Isomeric Smiles
n12c(nnc1SCCO)sc1c2cccc1
Calculated Properties
JChem
Acid pKa
15.395056
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2629995
LogD (pH = 7.4)
1.263
Log P
1.263
Molar Refractivity
78.5681
Polarizability
25.992752
Polar Surface Area
50.42
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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