Molecule

ID:32834

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₃
Molecular Mass
194.0353
Exact Mass
194.11142474
Charge
0
InChI
InChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKey
QUPFQMXWFNJUNJ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)OCCCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.879171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5943196
LogD (pH = 7.4)
2.5804017
Log P
2.5945
Molar Refractivity
50.9403
Polarizability
21.572893
Polar Surface Area
49.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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