Molecule

ID:67645

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₂
Molecular Mass
136.94422
Exact Mass
137.0648089
Charge
0
InChI
InChI=1S/C6H8BNO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
InChIKey
MZUSCPDSQJSBSY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)B(O)O
Isomeric Smiles
c1(ccc(cn1)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.511644
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.43460834
LogD (pH = 7.4)
0.46530658
Log P
0.4985
Molar Refractivity
33.0381
Polarizability
14.402947
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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