Molecule

ID:115150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃S
Molecular Mass
296.72946
Exact Mass
296.00224084
Charge
0
InChI
InChI=1S/C12H9ClN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
InChIKey
RNJMGWVPKAKROC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1C(=O)c1ccc(cc1)Cl)N
Isomeric Smiles
c1(c(sc(n1)N)C(=O)c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.239912
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8725164
LogD (pH = 7.4)
2.872527
Log P
2.8725271
Molar Refractivity
72.2578
Polarizability
27.346605
Polar Surface Area
82.28
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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