Molecule
ID:95654
General Information
Molecular Formula
C₁₃H₅Cl₆F₃N₂O₂
Molecular Mass
490.9042096
Exact Mass
487.84342815
Charge
0
InChI
InChI=1S/C13H5Cl6F3N2O2/c14-7(9(16)17)11(25)23-5-1-4(13(20,21)22)2-6(3-5)24-12(26)8(15)10(18)19/h1-3H,(H,23,25)(H,24,26)
InChIKey
JCIPWXZEFKHWKS-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1cc(NC(=O)C(=C(Cl)Cl)Cl)cc(c1)C(F)(F)F)Cl)Cl
Isomeric Smiles
N(c1cc(cc(c1)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.116743
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.1256623
LogD (pH = 7.4)
5.1256547
Log P
5.1256623
Molar Refractivity
121.4349
Polarizability
36.302433
Polar Surface Area
58.2
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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