Molecule

ID:124602

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃S
Molecular Mass
276.31098
Exact Mass
276.05686325
Charge
0
InChI
InChI=1S/C13H12N2O3S/c1-19-10-4-2-9(3-5-10)11-6-7-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKey
XKYGGXKBSZMAGL-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)O
Isomeric Smiles
n1(nc(ccc1=O)c1ccc(SC)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3930917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4044197
LogD (pH = 7.4)
-1.7148924
Log P
1.6897591
Molar Refractivity
74.4436
Polarizability
27.757172
Polar Surface Area
69.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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