Molecule

ID:32777

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrFO₃
Molecular Mass
248.8420832
Exact Mass
247.9655647
Charge
0
InChI
InChI=1S/C7H7BBrFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3,11-12H,1H3
InChIKey
YJEJISGIPNUDBB-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)ccc(c1B(O)O)F
Isomeric Smiles
c1(c(c(ccc1F)Br)OC)B(O)O
Calculated Properties
JChem
Acid pKa
7.8203354
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.316339
LogD (pH = 7.4)
2.1790318
Log P
2.3184
Molar Refractivity
44.9059
Polarizability
18.821247
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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