Molecule

ID:57217

General Information
Structure
MolImage
Molecular Formula
C₉H₈BNO₂
Molecular Mass
172.97632
Exact Mass
173.0648089
Charge
0
InChI
InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
InChIKey
XKEYHBLSCGBBGU-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1ccnc2)O
Isomeric Smiles
c1ccc2c(c1B(O)O)ccnc2
Calculated Properties
JChem
Acid pKa
8.615448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.305292
LogD (pH = 7.4)
1.3042399
Log P
1.3301
Molar Refractivity
44.8968
Polarizability
20.173021
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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