Molecule

ID:57520

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c1-2-6-7(10(14)15)16-9(13-6)8-11-4-3-5-12-8/h3-5H,2H2,1H3,(H,14,15)
InChIKey
OZPQEAZOQIDRRL-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(sc1C(=O)O)c1ncccn1
Isomeric Smiles
s1c(c(nc1c1ncccn1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0204036
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.47673088
LogD (pH = 7.4)
-1.5535016
Log P
1.9720236
Molar Refractivity
79.5659
Polarizability
22.001207
Polar Surface Area
75.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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