Molecule

ID:32835

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₂
Molecular Mass
178.0359
Exact Mass
178.11651012
Charge
0
InChI
InChI=1S/C10H15BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12-13H,2-4H2,1H3
InChIKey
UGZUUTHZEATQAM-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)CCCC
Calculated Properties
JChem
Acid pKa
8.848783
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2957065
LogD (pH = 7.4)
3.2807975
Log P
3.2959
Molar Refractivity
49.4477
Polarizability
20.831528
Polar Surface Area
40.46
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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