Molecule

ID:32748

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₃
Molecular Mass
163.96626
Exact Mass
164.06447455
Charge
0
InChI
InChI=1S/C8H9BO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5,11-12H,1H3
InChIKey
MMKCZTKFYDEERR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1B(O)O)C
Isomeric Smiles
c1(c(ccc(c1)C)C=O)B(O)O
Calculated Properties
JChem
Acid pKa
8.381692
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7819332
LogD (pH = 7.4)
1.7396284
Log P
1.7825
Molar Refractivity
42.2287
Polarizability
17.195305
Polar Surface Area
57.53
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
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Molecule Details
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References
Bioactivity
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