Molecule
ID:100225
General Information
Molecular Formula
C₁₅H₁₃BrF₃NO₃
Molecular Mass
392.1678296
Exact Mass
391.00308994
Charge
0
InChI
InChI=1S/C15H13BrF3NO3/c1-2-23-14(22)12-10(8-4-3-5-9(16)6-8)7-11(21)20-13(12)15(17,18)19/h3-6,10H,2,7H2,1H3,(H,20,21)
InChIKey
IAXYSDQPMYUPIV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(NC(=O)CC1c1cccc(c1)Br)C(F)(F)F
Isomeric Smiles
N1C(=O)CC(c2cc(ccc2)Br)C(=C1C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.781892
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9082308
LogD (pH = 7.4)
2.908215
Log P
2.908231
Molar Refractivity
81.2559
Polarizability
30.338947
Polar Surface Area
55.4
Rotatable Bonds
5
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
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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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