Molecule

ID:32620

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BClO₃
Molecular Mass
262.49658
Exact Mass
262.05680232
Charge
0
InChI
InChI=1S/C13H12BClO3/c15-11-6-7-13(12(8-11)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKey
SLERXVFZNNSBIX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)B(O)O)OCc1ccccc1
Isomeric Smiles
c1(c(ccc(c1)Cl)OCc1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.306314
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6810257
LogD (pH = 7.4)
3.6311576
Log P
3.6817
Molar Refractivity
66.4841
Polarizability
27.501322
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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