Molecule

ID:58324

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂S
Molecular Mass
199.23026
Exact Mass
199.04154754
Charge
0
InChI
InChI=1S/C7H9N3O2S/c1-4(11)6(5(2)12)13-7-8-3-9-10-7/h3,6H,1-2H3,(H,8,9,10)
InChIKey
PZIHVSFUMBWKES-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)C)Sc1[nH]cnn1
Isomeric Smiles
[nH]1cnnc1SC(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
7.560163
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.023113327
LogD (pH = 7.4)
-0.20029138
Log P
0.027009768
Molar Refractivity
50.7757
Polarizability
18.77982
Polar Surface Area
75.71
Rotatable Bonds
4
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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