Molecule

ID:88207

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-5-2-7(9(12)13)6-4-10-11-8(6)3-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
HCNSRGVLIRIFBI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(B(O)O)c2c(c1)[nH]nc2
Isomeric Smiles
[nH]1c2c(c(cc(c2)C)B(O)O)cn1
Calculated Properties
JChem
Acid pKa
8.491325
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5285547
LogD (pH = 7.4)
1.495344
Log P
1.529
Molar Refractivity
45.6598
Polarizability
19.616322
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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