Molecule

ID:72155

General Information
Structure
Molecular Formula
C₉H₁₃BO₄
Molecular Mass
196.00812
Exact Mass
196.0906893
Charge
0
InChI
InChI=1S/C9H13BO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKey
ODKMFCPXFMQWHA-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)OCCOC)(O)O
Calculated Properties
JChem
Acid pKa
8.87736
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2221189
LogD (pH = 7.4)
1.2081438
Log P
1.2223
Molar Refractivity
48.1102
Polarizability
20.436783
Polar Surface Area
58.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
Navigation
CAS 265664-52-6|4-(2-methoxyethoxy)phenylboronic acid|[4-(2-methoxyethoxy)phenyl]boronic acid|[4-(2-Methoxyethoxy)phenyl]boronic acid|(4-(2-Methoxyethoxy)phenyl)boronic acid | Molfinder