Molecule

ID:91468

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₃
Molecular Mass
192.01942
Exact Mass
192.09577468
Charge
0
InChI
InChI=1S/C10H13BO3/c12-11(13)9-3-1-2-4-10(9)14-7-8-5-6-8/h1-4,8,12-13H,5-7H2
InChIKey
FWFQJSWJLZPMAL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1OCC1CC1)O
Isomeric Smiles
B(c1c(cccc1)OCC1CC1)(O)O
Calculated Properties
JChem
Acid pKa
8.419716
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0964806
LogD (pH = 7.4)
2.0575657
Log P
2.097
Molar Refractivity
49.0087
Polarizability
20.847088
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
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References
Bioactivity
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