Molecule

ID:57207

General Information
Structure
MolImage
Molecular Formula
C₉H₉BN₂O₂
Molecular Mass
187.99096
Exact Mass
188.07570794
Charge
0
InChI
InChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H
InChIKey
XTVMZKCCFLOJBL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)n1cccn1)O
Isomeric Smiles
n1(nccc1)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.986322
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.595202
LogD (pH = 7.4)
1.5843447
Log P
1.5954
Molar Refractivity
48.9652
Polarizability
20.610956
Polar Surface Area
58.28
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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