Molecule

ID:32702

General Information
Structure
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-3-13-9-5-4-7(2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
InChIKey
KBGGTPGSWHNQEX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1B(O)O)C
Isomeric Smiles
c1(c(ccc(c1)C)OCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.43333
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1962967
LogD (pH = 7.4)
2.158531
Log P
2.1968
Molar Refractivity
46.8565
Polarizability
19.656094
Polar Surface Area
49.69
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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