Molecule

ID:117268

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄S
Molecular Mass
279.27186
Exact Mass
279.03137678
Charge
0
InChI
InChI=1S/C11H9N3O4S/c15-8(16)4-6-5-19-11(13-6)14-10(18)7-2-1-3-12-9(7)17/h1-3,5H,4H2,(H,12,17)(H,15,16)(H,13,14,18)
InChIKey
CATUSLDIVXPFEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ccc[nH]c1=O
Isomeric Smiles
c1(C(=O)Nc2nc(CC(=O)O)cs2)c(=O)[nH]ccc1
Calculated Properties
JChem
Acid pKa
3.6378872
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4538336
LogD (pH = 7.4)
-2.9247832
Log P
0.40504828
Molar Refractivity
68.0142
Polarizability
24.774242
Polar Surface Area
108.39
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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