Molecule

ID:50044

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₃S
Molecular Mass
312.77192
Exact Mass
312.03354097
Charge
0
InChI
InChI=1S/C13H13ClN2O3S/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3
InChIKey
KAJKBEQFFLXVHE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.03707
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0772302
LogD (pH = 7.4)
1.9995034
Log P
2.0783587
Molar Refractivity
78.8586
Polarizability
30.77242
Polar Surface Area
81.42
Rotatable Bonds
3
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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