Molecule

ID:32626

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BO₂
Molecular Mass
198.02554
Exact Mass
198.08520999
Charge
0
InChI
InChI=1S/C12H11BO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,14-15H
InChIKey
HYCYKHYFIWHGEX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1c1ccccc1)O
Isomeric Smiles
c1ccc(c(c1)B(O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.625488
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3238766
LogD (pH = 7.4)
3.2992315
Log P
3.3242
Molar Refractivity
55.7397
Polarizability
24.579441
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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