Molecule

ID:32895

General Information
Structure
MolImage
Molecular Formula
C₈H₉BBrFO₃
Molecular Mass
262.8686632
Exact Mass
261.98121477
Charge
0
InChI
InChI=1S/C8H9BBrFO3/c1-2-14-8-5(10)3-4-6(11)7(8)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
CQJCRITVZWAMKV-UHFFFAOYSA-N
Canonic Smiles
CCOc1c(Br)ccc(c1B(O)O)F
Isomeric Smiles
c1(c(ccc(c1OCC)Br)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.817422
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6588252
LogD (pH = 7.4)
2.5207283
Log P
2.6609
Molar Refractivity
49.6545
Polarizability
20.610382
Polar Surface Area
49.69
Rotatable Bonds
3
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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