Molecule

ID:32628

General Information
Structure
MolImage
Molecular Formula
C₈H₉BBrClO₃
Molecular Mass
279.32326
Exact Mass
277.95166423
Charge
0
InChI
InChI=1S/C8H9BBrClO3/c1-2-14-6-4-3-5(11)8(10)7(6)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
RJDIZLCTKGQGDI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1B(O)O)Br)Cl
Isomeric Smiles
c1(c(c(ccc1OCC)Cl)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.046589
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0381749
LogD (pH = 7.4)
2.9514306
Log P
3.0394
Molar Refractivity
54.2429
Polarizability
22.739807
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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