Molecule

ID:72355

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O₃S
Molecular Mass
339.79726
Exact Mass
339.04444
Charge
0
InChI
InChI=1S/C14H14ClN3O3S/c1-10(15)14(19)17-11-5-7-12(8-6-11)22(20,21)18-13-4-2-3-9-16-13/h2-10H,1H3,(H,16,18)(H,17,19)
InChIKey
BZKOUDZUFUTPKR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Isomeric Smiles
S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)C(Cl)C)cc1
Calculated Properties
JChem
Acid pKa
7.0066338
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1686041
LogD (pH = 7.4)
1.7480452
Log P
2.1815147
Molar Refractivity
85.1569
Polarizability
32.913612
Polar Surface Area
88.16
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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