Molecule
ID:96236
General Information
Molecular Formula
C₁₃H₁₀ClF₆NO₃
Molecular Mass
377.6668192
Exact Mass
377.02534019
Charge
0
InChI
InChI=1S/C13H10ClF6NO3/c1-2-24-10(23)11(14,13(18,19)20)21-9(22)7-4-3-5-8(6-7)12(15,16)17/h3-6H,2H2,1H3,(H,21,22)
InChIKey
BPKQIAFJHQFQMS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(F)(F)F)(NC(=O)c1cccc(c1)C(F)(F)F)Cl
Isomeric Smiles
N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.816801
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2294116
LogD (pH = 7.4)
4.2294116
Log P
4.2294116
Molar Refractivity
71.8845
Polarizability
26.212427
Polar Surface Area
55.4
Rotatable Bonds
7
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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