Molecule

ID:32788

General Information
Structure
MolImage
Molecular Formula
C₆H₆BClO₃
Molecular Mass
172.37404
Exact Mass
172.00985213
Charge
0
InChI
InChI=1S/C6H6BClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9-11H
InChIKey
WWQIKFZZILXJHG-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)Cl)O)O
Isomeric Smiles
c1(cc(c(cc1)O)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
7.131653
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.863399
LogD (pH = 7.4)
1.4141937
Log P
1.8734
Molar Refractivity
37.3892
Polarizability
16.08256
Polar Surface Area
60.69
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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