Molecule

ID:117419

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄S
Molecular Mass
279.27186
Exact Mass
279.03137678
Charge
0
InChI
InChI=1S/C11H9N3O4S/c15-8-2-1-6(4-12-8)10(18)14-11-13-7(5-19-11)3-9(16)17/h1-2,4-5H,3H2,(H,12,15)(H,16,17)(H,13,14,18)
InChIKey
LRSJRZKDUKUHTA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NC(=O)c1ccc(=O)[nH]c1
Isomeric Smiles
c1(NC(=O)c2c[nH]c(=O)cc2)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.7743516
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4741838
LogD (pH = 7.4)
-3.0214276
Log P
0.25285906
Molar Refractivity
67.9391
Polarizability
24.774231
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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