Molecule

ID:10570

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BO₃
Molecular Mass
228.05152
Exact Mass
228.09577468
Charge
0
InChI
InChI=1S/C13H13BO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9,15-16H,10H2
InChIKey
DMJHEIDWSIAXCS-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCc1ccccc1)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
8.87567
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1635182
LogD (pH = 7.4)
3.1494894
Log P
3.1637
Molar Refractivity
61.6793
Polarizability
25.645393
Polar Surface Area
49.69
Rotatable Bonds
4
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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