Molecule

ID:91451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BCl₂O₃
Molecular Mass
296.94164
Exact Mass
296.01782997
Charge
0
InChI
InChI=1S/C13H11BCl2O3/c15-11-6-10(14(17)18)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey
BAXPPGSWZDNMOG-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(Cl)c(c(c1)Cl)OCc1ccccc1)O
Isomeric Smiles
O(c1c(cc(cc1Cl)B(O)O)Cl)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.693991
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.199424
LogD (pH = 7.4)
4.1782875
Log P
4.1997
Molar Refractivity
71.2889
Polarizability
29.44404
Polar Surface Area
49.69
Rotatable Bonds
4
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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