Molecule

ID:14747

General Information
Structure
Molecular Formula
C₁₁H₉N₃O₂S₂
Molecular Mass
279.33806
Exact Mass
279.01361854
Charge
0
InChI
InChI=1S/C11H9N3O2S2/c15-9(16)5-6-17-10-12-13-11-14(10)7-3-1-2-4-8(7)18-11/h1-4H,5-6H2,(H,15,16)
InChIKey
SHBILBIKDTZGNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nnc2n1c1ccccc1s2
Isomeric Smiles
n12c(nnc1SCCC(=O)O)sc1c2cccc1
Calculated Properties
JChem
Acid pKa
4.2832875
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6329647
LogD (pH = 7.4)
-1.1385232
Log P
1.8738
Molar Refractivity
82.9058
Polarizability
27.752941
Polar Surface Area
67.49
Rotatable Bonds
4
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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