Molecule

ID:64334

General Information
Structure
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11/h2-5,12-13H,1H3
InChIKey
MDEHELJMJCXYIU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1cnn2C)O
Isomeric Smiles
c12cnn(c1cccc2B(O)O)C
Calculated Properties
JChem
Acid pKa
8.481827
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0078466
LogD (pH = 7.4)
0.9739182
Log P
1.0083
Molar Refractivity
55.8346
Polarizability
19.614834
Polar Surface Area
58.28
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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