Molecule

ID:13004

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h1-4,6H,5H2,(H,13,14)
InChIKey
UZMKTFWOCNJXGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncnc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(ncn2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6911902
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.022576787
LogD (pH = 7.4)
-1.5064012
Log P
1.6672919
Molar Refractivity
58.1051
Polarizability
23.30806
Polar Surface Area
63.08
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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