Molecule

ID:32897

General Information
Structure
MolImage
Molecular Formula
C₅H₄BBrFNO₂
Molecular Mass
219.8041632
Exact Mass
218.95024899
Charge
0
InChI
InChI=1S/C5H4BBrFNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
InChIKey
YAXKWQSQZIVTFC-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)B(O)O)F
Isomeric Smiles
c1(c(cc(cn1)Br)B(O)O)F
Calculated Properties
JChem
Acid pKa
7.7604785
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7140354
LogD (pH = 7.4)
1.5597581
Log P
1.7164
Molar Refractivity
37.3005
Polarizability
15.491057
Polar Surface Area
53.35
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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