Molecule

ID:122503

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₃S
Molecular Mass
258.68148
Exact Mass
257.98659077
Charge
0
InChI
InChI=1S/C9H7ClN2O3S/c1-3-5-7(13)11-4(2-10)12-8(5)16-6(3)9(14)15/h2H2,1H3,(H,14,15)(H,11,12,13)
InChIKey
LEFPWGKCGSSLRT-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
Isomeric Smiles
c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CCl
Calculated Properties
JChem
Acid pKa
3.1460035
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7682498
LogD (pH = 7.4)
-1.8989589
Log P
1.560666
Molar Refractivity
60.4903
Polarizability
21.732628
Polar Surface Area
78.76
Rotatable Bonds
2
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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