Molecule

ID:100795

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrFN
Molecular Mass
214.0344032
Exact Mass
212.95893939
Charge
0
InChI
InChI=1S/C8H5BrFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
InChIKey
ORKCKZRBHXMWBO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)Br)F
Isomeric Smiles
N#CCc1cc(c(cc1)F)Br
Calculated Properties
JChem
Acid pKa
13.512682
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5803976
LogD (pH = 7.4)
2.5803971
Log P
2.5803976
Molar Refractivity
44.1841
Polarizability
16.480978
Polar Surface Area
23.79
Rotatable Bonds
1
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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