Molecule

ID:61862

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃N₃OS
Molecular Mass
359.7539696
Exact Mass
359.01069526
Charge
0
InChI
InChI=1S/C14H9ClF3N3OS/c15-10-4-1-8(2-5-10)12(22)21-13(23)20-11-6-3-9(7-19-11)14(16,17)18/h1-7H,(H2,19,20,21,22,23)
InChIKey
PUCLMEDXRLOLNS-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1ccc(cc1)Cl)Nc1ccc(cn1)C(F)(F)F
Isomeric Smiles
C(=S)(NC(=O)c1ccc(cc1)Cl)Nc1ncc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
6.95255
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.450058
LogD (pH = 7.4)
3.943518
Log P
4.4687414
Molar Refractivity
86.7601
Polarizability
31.307386
Polar Surface Area
54.02
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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