Molecule

ID:65093

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-5-7-3-2-6(9(12)13)4-8(7)11-10-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
BILMNHWUQJFDED-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)[nH]nc2C)O
Isomeric Smiles
c1c(cc2[nH]nc(c2c1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.672228
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.232017
LogD (pH = 7.4)
1.2099134
Log P
1.2324
Molar Refractivity
45.2101
Polarizability
19.61301
Polar Surface Area
69.14
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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