Molecule

ID:32635

General Information
Structure
MolImage
Molecular Formula
C₇H₇BBrClO₂
Molecular Mass
249.29728
Exact Mass
247.94109954
Charge
0
InChI
InChI=1S/C7H7BBrClO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3,11-12H,1H3
InChIKey
FNGFBBSYYMTENN-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(Cl)ccc(c1Br)C)O
Isomeric Smiles
c1(c(c(ccc1Cl)C)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.153552
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.415842
LogD (pH = 7.4)
3.3465834
Log P
3.4168
Molar Refractivity
48.0723
Polarizability
20.103165
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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