Molecule

ID:117316

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄S
Molecular Mass
293.29844
Exact Mass
293.04702685
Charge
0
InChI
InChI=1S/C12H11N3O4S/c16-9-3-1-7(5-13-9)11(19)15-12-14-8(6-20-12)2-4-10(17)18/h1,3,5-6H,2,4H2,(H,13,16)(H,17,18)(H,14,15,19)
InChIKey
PPUCMEPQXHRAHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc(n1)NC(=O)c1ccc(=O)[nH]c1
Isomeric Smiles
c1(NC(=O)c2c[nH]c(=O)cc2)nc(cs1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.817368
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5000259
LogD (pH = 7.4)
-3.0691538
Log P
0.18549336
Molar Refractivity
72.4883
Polarizability
26.589193
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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