Molecule

ID:115152

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄S
Molecular Mass
292.31038
Exact Mass
292.05177787
Charge
0
InChI
InChI=1S/C13H12N2O4S/c1-18-8-5-3-7(4-6-8)10(16)11-9(12(17)19-2)15-13(14)20-11/h3-6H,1-2H3,(H2,14,15)
InChIKey
GQTPHKQAWSVZKD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)c1sc(nc1C(=O)OC)N
Isomeric Smiles
c1(c(sc(n1)N)C(=O)c1ccc(cc1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.243876
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1108005
LogD (pH = 7.4)
2.110811
Log P
2.1108112
Molar Refractivity
73.9162
Polarizability
27.956764
Polar Surface Area
91.51
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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