Molecule
ID:99736
General Information
Molecular Formula
C₉H₇Br₂FO
Molecular Mass
309.9576832
Exact Mass
307.88476706
Charge
0
InChI
InChI=1S/C9H7Br2FO/c1-5(10)9(13)7-4-6(11)2-3-8(7)12/h2-5H,1H3
InChIKey
IDLKFIBLUABZAO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)C(Br)C)F
Isomeric Smiles
O=C(c1c(ccc(c1)Br)F)C(Br)C
Calculated Properties
JChem
Acid pKa
14.99218
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7339513
LogD (pH = 7.4)
3.733951
Log P
3.7339513
Molar Refractivity
56.5306
Polarizability
21.539564
Polar Surface Area
17.07
Rotatable Bonds
2
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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