Molecule

ID:99650

General Information
Structure
MolImage
Molecular Formula
C₇H₅BBrFO₄
Molecular Mass
262.8256032
Exact Mass
261.94482926
Charge
0
InChI
InChI=1S/C7H5BBrFO4/c9-5-2-4(8(13)14)6(10)1-3(5)7(11)12/h1-2,13-14H,(H,11,12)
InChIKey
YPNMKBPQTGVYEQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(Br)c(cc1F)C(=O)O)O
Isomeric Smiles
B(c1c(cc(c(c1)Br)C(=O)O)F)(O)O
Calculated Properties
JChem
Acid pKa
2.4717603
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8552515
LogD (pH = 7.4)
-1.63231
Log P
2.087
Molar Refractivity
45.6989
Polarizability
18.805311
Polar Surface Area
77.76
Rotatable Bonds
2
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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