Molecule

ID:32656

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₃
Molecular Mass
194.0353
Exact Mass
194.11142474
Charge
0
InChI
InChI=1S/C10H15BO3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKey
NNZPYUBZXKOFHS-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1B(O)O
Isomeric Smiles
c1(c(cccc1)OCCCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.419968
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.593981
LogD (pH = 7.4)
2.5550878
Log P
2.5945
Molar Refractivity
50.9403
Polarizability
21.575167
Polar Surface Area
49.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation