Molecule

ID:77152

General Information
Structure
Molecular Formula
C₅H₇BClNO₂
Molecular Mass
159.37858
Exact Mass
159.02583655
Charge
0
InChI
InChI=1S/C5H6BNO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1-4,8-9H;1H
InChIKey
NCZXYQJUECNKAD-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccncc1)O.Cl
Isomeric Smiles
n1ccc(cc1)B(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.55551
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3270008
LogD (pH = 7.4)
0.2987032
Log P
0.3279
Molar Refractivity
28.4466
Polarizability
12.641157
Polar Surface Area
53.35
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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