Molecule

ID:7339

General Information
Structure
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Molecular Formula
C₅H₆BNO₂
Molecular Mass
122.91764
Exact Mass
123.04915884
Charge
0
InChI
InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
InChIKey
ABMYEXAYWZJVOV-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccnc1)O
Isomeric Smiles
c1cncc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.380423
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31800184
LogD (pH = 7.4)
0.2847616
Log P
0.3279
Molar Refractivity
28.4466
Polarizability
12.640589
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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