Molecule

ID:40171

General Information
Structure
Molecular Formula
C₁₂H₉N₃O₂S
Molecular Mass
259.28376
Exact Mass
259.04154754
Charge
0
InChI
InChI=1S/C12H9N3O2S/c1-17-11(16)9-10(18-12(14)15-9)8-4-2-7(6-13)3-5-8/h2-5H,1H3,(H2,14,15)
InChIKey
RKIMWRDVYVWWLZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1c1ccc(cc1)C#N)N
Isomeric Smiles
c1(c(sc(n1)N)c1ccc(cc1)C#N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.585415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1764474
LogD (pH = 7.4)
2.1767142
Log P
2.1767175
Molar Refractivity
67.7353
Polarizability
26.472683
Polar Surface Area
89.0
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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