Molecule
ID:96826
General Information
Molecular Formula
C₉H₄BrF₅O
Molecular Mass
303.023476
Exact Mass
301.93656785
Charge
0
InChI
InChI=1S/C9H4BrF5O/c10-3-7(16)4-1-5(9(13,14)15)8(12)6(11)2-4/h1-2H,3H2
InChIKey
OKBKUJRXPNORKF-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(F)c(c(c1)C(F)(F)F)F
Isomeric Smiles
Fc1c(cc(cc1C(F)(F)F)C(=O)CBr)F
Calculated Properties
JChem
Acid pKa
15.21509
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4169848
LogD (pH = 7.4)
3.4169848
Log P
3.4169848
Molar Refractivity
50.604
Polarizability
18.270771
Polar Surface Area
17.07
Rotatable Bonds
3
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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