Molecule
ID:68855
General Information
Molecular Formula
C₆H₅BrFN
Molecular Mass
190.0130032
Exact Mass
188.95893939
Charge
0
InChI
InChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
InChIKey
HYPQOSVTIONWSN-UHFFFAOYSA-N
Canonic Smiles
Fc1c(N)cccc1Br
Isomeric Smiles
Nc1c(c(ccc1)Br)F
Calculated Properties
JChem
Acid pKa
18.568737
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0557044
LogD (pH = 7.4)
2.0557735
Log P
2.0557745
Molar Refractivity
38.5976
Polarizability
14.131497
Polar Surface Area
26.02
Rotatable Bonds
0
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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