Molecule

ID:35720

General Information
Structure
Molecular Formula
C₁₀H₁₀BrF₂NO
Molecular Mass
278.0933064
Exact Mass
276.99138239
Charge
0
InChI
InChI=1S/C10H10BrF2NO/c1-2-7(11)10(15)14-9-4-3-6(12)5-8(9)13/h3-5,7H,2H2,1H3,(H,14,15)
InChIKey
OYEWBAMEKGGKIU-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1F)F)Br
Isomeric Smiles
C(=O)(Nc1c(cc(cc1)F)F)C(Br)CC
Calculated Properties
JChem
Acid pKa
11.676457
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3104856
LogD (pH = 7.4)
3.310464
Log P
3.3104858
Molar Refractivity
58.1084
Polarizability
21.269817
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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