Molecule

ID:58056

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₄S
Molecular Mass
343.78596
Exact Mass
343.03935462
Charge
0
InChI
InChI=1S/C13H14ClN3O4S/c1-8-9(2)16-21-13(8)17-22(19,20)11-5-3-10(4-6-11)15-12(18)7-14/h3-6,17H,7H2,1-2H3,(H,15,18)
InChIKey
JMNBJIYWOZZBHJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
Isomeric Smiles
S(=O)(=O)(Nc1c(c(no1)C)C)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
5.6254587
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1272674
LogD (pH = 7.4)
0.4441021
Log P
1.3345933
Molar Refractivity
82.8344
Polarizability
31.5867
Polar Surface Area
101.3
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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