Molecule

ID:60066

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂S
Molecular Mass
271.29446
Exact Mass
271.04154754
Charge
0
InChI
InChI=1S/C13H9N3O2S/c17-12(18)11-7-19-13(16-11)15-10-5-1-4-9-8(10)3-2-6-14-9/h1-7H,(H,15,16)(H,17,18)
InChIKey
LLPYDLLSSUPBFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)Nc1cccc2c1cccn2
Isomeric Smiles
c1(nc(sc1)Nc1c2c(nccc2)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7691238
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3737655
LogD (pH = 7.4)
-0.2306677
Log P
2.1995296
Molar Refractivity
70.0314
Polarizability
27.792173
Polar Surface Area
75.11
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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