Molecule

ID:88206

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-5-8-6(9(12)13)3-2-4-7(8)11-10-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey
SRVMIYRNCHTCIN-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1c(C)n[nH]2)O
Isomeric Smiles
[nH]1c2c(c(ccc2)B(O)O)c(n1)C
Calculated Properties
JChem
Acid pKa
8.472342
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.2318985
LogD (pH = 7.4)
1.1972883
Log P
1.2324
Molar Refractivity
45.2101
Polarizability
19.615116
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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