Molecule

ID:114759

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S
Molecular Mass
223.25166
Exact Mass
223.04154754
Charge
0
InChI
InChI=1S/C9H9N3O2S/c1-5-2-6-8(10-3-7(13)14)11-4-12-9(6)15-5/h2,4H,3H2,1H3,(H,13,14)(H,10,11,12)
InChIKey
BEUSESLRQQGRGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ncnc2c1cc(s2)C
Isomeric Smiles
c12c(sc(c2)C)ncnc1NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.386656
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.094504245
LogD (pH = 7.4)
-1.5687851
Log P
0.80493236
Molar Refractivity
57.6632
Polarizability
21.224815
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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