Molecule

ID:29754

General Information
Structure
Molecular Formula
C₆H₄BrFO
Molecular Mass
190.9977632
Exact Mass
189.94295497
Charge
0
InChI
InChI=1S/C6H4BrFO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey
MEZFCUMYQXLFOV-UHFFFAOYSA-N
Canonic Smiles
Fc1c(O)cccc1Br
Isomeric Smiles
c1(c(c(ccc1)Br)F)O
Calculated Properties
JChem
Acid pKa
7.826188
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5791068
LogD (pH = 7.4)
2.4441674
Log P
2.581135
Molar Refractivity
35.8781
Polarizability
13.671604
Polar Surface Area
20.23
Rotatable Bonds
0
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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