Molecule

ID:87956

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₃
Molecular Mass
152.94362
Exact Mass
153.05972352
Charge
0
InChI
InChI=1S/C6H8BNO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-3,9-11H,4H2
InChIKey
MSUQKXAJTUAESD-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cn1)B(O)O
Isomeric Smiles
n1cc(ccc1CO)B(O)O
Calculated Properties
JChem
Acid pKa
8.36869
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.36153147
LogD (pH = 7.4)
-0.40126878
Log P
-0.3571
Molar Refractivity
34.7403
Polarizability
15.121759
Polar Surface Area
73.58
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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