Molecule

ID:32683

General Information
Structure
MolImage
Molecular Formula
C₇H₆BClO₃
Molecular Mass
184.38474
Exact Mass
184.00985213
Charge
0
InChI
InChI=1S/C7H6BClO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
InChIKey
BGTXLDYEFFSFNR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)B(O)O)Cl
Isomeric Smiles
c1(c(ccc(c1)C=O)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
8.294441
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8326072
LogD (pH = 7.4)
1.7814364
Log P
1.8333
Molar Refractivity
41.9923
Polarizability
17.35945
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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