Molecule

ID:117317

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄S
Molecular Mass
293.29844
Exact Mass
293.04702685
Charge
0
InChI
InChI=1S/C12H11N3O4S/c16-9(17)4-3-7-6-20-12(14-7)15-11(19)8-2-1-5-13-10(8)18/h1-2,5-6H,3-4H2,(H,13,18)(H,16,17)(H,14,15,19)
InChIKey
ISSHWVBFQGHJAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc(n1)NC(=O)c1ccc[nH]c1=O
Isomeric Smiles
c1(C(=O)Nc2nc(cs2)CCC(=O)O)c(=O)[nH]ccc1
Calculated Properties
JChem
Acid pKa
3.8167512
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3484322
LogD (pH = 7.4)
-2.917332
Log P
0.33768257
Molar Refractivity
72.5634
Polarizability
26.589205
Polar Surface Area
108.39
Rotatable Bonds
5
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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