Molecule

ID:77147

General Information
Structure
MolImage
Molecular Formula
C₇H₅BCl₂O₃
Molecular Mass
218.8298
Exact Mass
217.97087978
Charge
0
InChI
InChI=1S/C7H5BCl2O3/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-3,12-13H
InChIKey
RZQRUQWEJZRMKR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1Cl)B(O)O)Cl
Isomeric Smiles
Clc1c(c(ccc1C=O)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
7.993035
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3499143
LogD (pH = 7.4)
2.2529812
Log P
2.3513
Molar Refractivity
46.7971
Polarizability
19.332048
Polar Surface Area
57.53
Rotatable Bonds
2
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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