Molecule

ID:87653

General Information
Structure
Molecular Formula
C₆H₆BClO₃
Molecular Mass
172.37404
Exact Mass
172.00985213
Charge
0
InChI
InChI=1S/C6H6BClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9-11H
InChIKey
SLAPQAZQRNMJLC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)B(O)O)Cl
Isomeric Smiles
B(c1c(ccc(c1)O)Cl)(O)O
Calculated Properties
JChem
Acid pKa
8.062966
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8722184
LogD (pH = 7.4)
1.7872448
Log P
1.8734
Molar Refractivity
37.3892
Polarizability
16.06876
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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