Molecule

ID:113900

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)
InChIKey
AOYPUEQTXLZQGC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2nc[nH]c2C(N1)c1cccs1
Isomeric Smiles
c12C(NC(Cc1nc[nH]2)C(=O)O)c1sccc1
Calculated Properties
JChem
Acid pKa
2.9100575
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8159872
LogD (pH = 7.4)
-1.8661283
Log P
-0.8295428
Molar Refractivity
62.1138
Polarizability
24.125895
Polar Surface Area
78.01
Rotatable Bonds
2
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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