Molecule

ID:88071

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
XDMKBIIRBDPSOE-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1B(O)O)C
Isomeric Smiles
B(c1c(cccc1)OC(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.417102
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1421776
LogD (pH = 7.4)
2.1030383
Log P
2.1427
Molar Refractivity
46.2341
Polarizability
19.733416
Polar Surface Area
49.69
Rotatable Bonds
3
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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