Molecule

ID:95740

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅ClF₅N₃O
Molecular Mass
337.632616
Exact Mass
337.00413058
Charge
0
InChI
InChI=1S/C12H5ClF5N3O/c13-11-19-4-8(9(21-11)12(16,17)18)10(22)20-7-2-5(14)1-6(15)3-7/h1-4H,(H,20,22)
InChIKey
ZJUCPOQDJIMIMO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1)F)NC(=O)c1cnc(nc1C(F)(F)F)Cl
Isomeric Smiles
n1c(ncc(c1C(F)(F)F)C(=O)Nc1cc(cc(c1)F)F)Cl
Calculated Properties
JChem
Acid pKa
8.6353655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5989714
LogD (pH = 7.4)
3.575978
Log P
3.5992732
Molar Refractivity
69.7889
Polarizability
24.26972
Polar Surface Area
54.88
Rotatable Bonds
3
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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