Molecule

ID:88843

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(7(9)10)8-4-5/h2-4,9-10H,1H3
InChIKey
VDRIXWWGBDNWCM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nc1)B(O)O
Isomeric Smiles
n1c(ccc(c1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.123736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4921672
LogD (pH = 7.4)
1.418871
Log P
1.4937
Molar Refractivity
33.8013
Polarizability
14.407138
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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