Molecule

ID:99899

General Information
Structure
MolImage
Molecular Formula
C₈H₇BBrFO₄
Molecular Mass
276.8521832
Exact Mass
275.96047932
Charge
0
InChI
InChI=1S/C8H7BBrFO4/c1-15-8(12)4-2-3-5(10)6(7(4)11)9(13)14/h2-3,13-14H,1H3
InChIKey
DTSNXWLOPSVZPQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1F)B(O)O)Br
Isomeric Smiles
Brc1ccc(c(c1B(O)O)F)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.7870507
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7164755
LogD (pH = 7.4)
2.569946
Log P
2.7187
Molar Refractivity
50.468
Polarizability
20.797207
Polar Surface Area
66.76
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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