Molecule

ID:121618

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c16-11-8-10(9-4-2-1-3-5-9)14-13(15-11)19-7-6-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKey
GEGGVBMHGZHCAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(cc(=O)[nH]1)c1ccccc1
Isomeric Smiles
n1c([nH]c(=O)cc1c1ccccc1)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.892019
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.16053545
LogD (pH = 7.4)
-1.4438528
Log P
1.7739593
Molar Refractivity
73.7853
Polarizability
27.877138
Polar Surface Area
78.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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