Molecule

ID:12411

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₃
Molecular Mass
151.95556
Exact Mass
152.06447455
Charge
0
InChI
InChI=1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
InChIKey
HGTDLKXUWVKLQX-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)CO)B(O)O
Calculated Properties
JChem
Acid pKa
8.723
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8042416
LogD (pH = 7.4)
0.7844396
Log P
0.8045
Molar Refractivity
37.4194
Polarizability
15.990165
Polar Surface Area
60.69
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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