Molecule

ID:10924

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₃S
Molecular Mass
293.3415
Exact Mass
293.08341236
Charge
0
InChI
InChI=1S/C13H15N3O3S/c1-8(2)19-10-6-4-3-5-9(10)12-14-13(16-15-12)20-7-11(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
PKQRPTBQWYLOJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc([nH]1)c1ccccc1OC(C)C
Isomeric Smiles
n1nc([nH]c1c1ccccc1OC(C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4876227
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.004609767
LogD (pH = 7.4)
-1.435036
Log P
2.0139227
Molar Refractivity
88.4256
Polarizability
30.026577
Polar Surface Area
88.1
Rotatable Bonds
6
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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