Molecule

ID:68870

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BNO₃
Molecular Mass
166.9702
Exact Mass
167.07537359
Charge
0
InChI
InChI=1S/C7H10BNO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
InChIKey
UONCERAQKBPLML-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cn1)B(O)O
Isomeric Smiles
c1(ccc(cn1)B(O)O)OCC
Calculated Properties
JChem
Acid pKa
8.527591
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1158268
LogD (pH = 7.4)
1.0852383
Log P
1.1163
Molar Refractivity
39.9719
Polarizability
17.01675
Polar Surface Area
62.58
Rotatable Bonds
3
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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