Molecule

ID:80310

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₃N₃O₂S
Molecular Mass
406.71456
Exact Mass
404.98723074
Charge
0
InChI
InChI=1S/C15H14Cl3N3O2S/c1-2-24-14-19-9-8-11(20-14)23-13(15(16,17)18)21-12(22)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3,(H,21,22)
InChIKey
UAVJROBFENBLMG-UHFFFAOYSA-N
Canonic Smiles
CCSc1nccc(n1)OC(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
Isomeric Smiles
n1c(nccc1OC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl)SCC
Calculated Properties
JChem
Acid pKa
14.57747
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.82212
LogD (pH = 7.4)
4.823607
Log P
4.823626
Molar Refractivity
99.7579
Polarizability
37.741364
Polar Surface Area
64.11
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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