Molecule

ID:32830

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BO₂
Molecular Mass
198.02554
Exact Mass
198.08520999
Charge
0
InChI
InChI=1S/C12H11BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,14-15H
InChIKey
XPEIJWZLPWNNOK-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1ccccc1)O
Isomeric Smiles
c1cccc(c1)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.759282
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3239622
LogD (pH = 7.4)
3.3057137
Log P
3.3242
Molar Refractivity
55.7397
Polarizability
24.577467
Polar Surface Area
40.46
Rotatable Bonds
2
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