Molecule
ID:96661
General Information
Molecular Formula
C₁₄H₉ClF₃N₃O₂
Molecular Mass
343.6883696
Exact Mass
343.03353888
Charge
0
InChI
InChI=1S/C14H9ClF3N3O2/c15-11-6-3-9(7-19-11)13(23)21-20-12(22)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,20,22)(H,21,23)
InChIKey
FBESMPKTMGDUKE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C(=O)NNC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(C(=O)c1cnc(cc1)Cl)NC(=O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.623645
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5730085
LogD (pH = 7.4)
2.5730069
Log P
2.573009
Molar Refractivity
78.3557
Polarizability
27.996208
Polar Surface Area
71.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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