Molecule

ID:32767

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BNO₃
Molecular Mass
178.9809
Exact Mass
179.07537359
Charge
0
InChI
InChI=1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
IBTSWKLSEOGJGJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)B(O)O
Isomeric Smiles
c1c(B(O)O)cc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
8.680461
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.965015
LogD (pH = 7.4)
0.9432268
Log P
0.9653
Molar Refractivity
45.4665
Polarizability
18.423212
Polar Surface Area
69.56
Rotatable Bonds
2
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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