Molecule

ID:79268

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
InChIKey
DUFVWIHMRDQMJJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(SC)nc([nH]c1=O)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)[nH]c(=O)c(c1SC)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.96761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3480647
LogD (pH = 7.4)
2.347962
Log P
2.348066
Molar Refractivity
82.9201
Polarizability
28.050114
Polar Surface Area
67.76
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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