Molecule

ID:11738

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrFO
Molecular Mass
190.9977632
Exact Mass
189.94295497
Charge
0
InChI
InChI=1S/C6H4BrFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey
MRQYTJXVULSNIS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)F)Br
Isomeric Smiles
c1c(c(cc(c1)O)F)Br
Calculated Properties
JChem
Acid pKa
8.12783
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5801198
LogD (pH = 7.4)
2.5071661
Log P
2.581135
Molar Refractivity
35.8781
Polarizability
13.670995
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
No Data Available
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Molecule Details
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References
Bioactivity
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