Molecule

ID:78466

General Information
Structure
MolImage
Molecular Formula
C₆H₉BClNO₃
Molecular Mass
189.40456
Exact Mass
189.03640123
Charge
0
InChI
InChI=1S/C6H8BNO3.ClH/c1-11-6-3-2-5(4-8-6)7(9)10;/h2-4,9-10H,1H3;1H
InChIKey
ONRXOFWLDRHAFP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cn1)B(O)O.Cl
Isomeric Smiles
n1cc(ccc1OC)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.5298
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.77332336
LogD (pH = 7.4)
0.7428904
Log P
0.7738
Molar Refractivity
35.2233
Polarizability
15.184434
Polar Surface Area
62.58
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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