Molecule

ID:28118

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂S₂
Molecular Mass
279.33806
Exact Mass
279.01361854
Charge
0
InChI
InChI=1S/C11H9N3O2S2/c1-6(9(15)16)17-10-12-13-11-14(10)7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H,15,16)
InChIKey
PLHCMMFAXPTJNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nnc2n1c1ccccc1s2)C
Isomeric Smiles
n12c(nnc1SC(C(=O)O)C)sc1c2cccc1
Calculated Properties
JChem
Acid pKa
4.142906
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6412686
LogD (pH = 7.4)
-1.1034795
Log P
2.015
Molar Refractivity
82.7987
Polarizability
27.755396
Polar Surface Area
67.49
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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