Molecule
ID:99694
General Information
Molecular Formula
C₇H₅BrFNO
Molecular Mass
218.0231032
Exact Mass
216.95385401
Charge
0
InChI
InChI=1S/C7H5BrFNO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
InChIKey
MAGQVUXQRXLNGB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)N)F
Isomeric Smiles
NC(=O)c1c(ccc(c1)Br)F
Calculated Properties
JChem
Acid pKa
12.483072
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7353407
LogD (pH = 7.4)
1.7353438
Log P
1.7353407
Molar Refractivity
42.9756
Polarizability
15.928072
Polar Surface Area
43.09
Rotatable Bonds
1
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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