Molecule

ID:32717

General Information
Structure
MolImage
Molecular Formula
C₆H₄BBrClFO₂
Molecular Mass
253.2611632
Exact Mass
251.91602767
Charge
0
InChI
InChI=1S/C6H4BBrClFO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
InChIKey
JDUOEAUGCPUWHW-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(B(O)O)c(c(c1)Cl)F
Isomeric Smiles
c1(c(c(cc(c1)Br)Cl)F)B(O)O
Calculated Properties
JChem
Acid pKa
8.03358
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0878377
LogD (pH = 7.4)
2.9987152
Log P
3.0891
Molar Refractivity
43.2475
Polarizability
18.277256
Polar Surface Area
40.46
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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