Molecule
ID:99658
General Information
Molecular Formula
C₇H₅BrFNO
Molecular Mass
218.0231032
Exact Mass
216.95385401
Charge
0
InChI
InChI=1S/C7H5BrFNO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKey
NTEVXGZFBVJCAP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)C)F
Isomeric Smiles
n1c(c(cc(c1)Br)C(=O)C)F
Calculated Properties
JChem
Acid pKa
14.6195345
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6186061
LogD (pH = 7.4)
1.6186061
Log P
1.6186061
Molar Refractivity
43.1578
Polarizability
15.938724
Polar Surface Area
29.96
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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