Molecule

ID:32589

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₄
Molecular Mass
181.98154
Exact Mass
182.07503923
Charge
0
InChI
InChI=1S/C8H11BO4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5,10-11H,1-2H3
InChIKey
VREWSCMOGIXMDQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OC)B(O)O
Isomeric Smiles
c1cc(c(c(c1)B(O)O)OC)OC
Calculated Properties
JChem
Acid pKa
8.334961
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1337688
LogD (pH = 7.4)
1.0869148
Log P
1.1344
Molar Refractivity
43.5299
Polarizability
18.58998
Polar Surface Area
58.92
Rotatable Bonds
3
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