Molecule
ID:96235
General Information
Molecular Formula
C₁₂H₉ClF₅NO₃
Molecular Mass
345.649776
Exact Mass
345.01911193
Charge
0
InChI
InChI=1S/C12H9ClF5NO3/c1-2-22-10(21)11(13,12(16,17)18)19-9(20)8-6(14)4-3-5-7(8)15/h3-5H,2H2,1H3,(H,19,20)
InChIKey
BYMHMKQKKMCNJM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(F)(F)F)(NC(=O)c1c(F)cccc1F)Cl
Isomeric Smiles
N(C(C(F)(F)F)(C(=O)OCC)Cl)C(=O)c1c(cccc1F)F
Calculated Properties
JChem
Acid pKa
11.197502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6369662
LogD (pH = 7.4)
3.6369057
Log P
3.6369672
Molar Refractivity
66.3436
Polarizability
24.428833
Polar Surface Area
55.4
Rotatable Bonds
6
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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