Molecule

ID:89161

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BO₃
Molecular Mass
208.06188
Exact Mass
208.1270748
Charge
0
InChI
InChI=1S/C11H17BO3/c1-11(2,3)8-5-6-10(15-4)9(7-8)12(13)14/h5-7,13-14H,1-4H3
InChIKey
LXFOJKCQSAYVMF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1B(O)O)C(C)(C)C
Isomeric Smiles
O(c1c(cc(cc1)C(C)(C)C)B(O)O)C
Calculated Properties
JChem
Acid pKa
8.423009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0137846
LogD (pH = 7.4)
2.9751508
Log P
3.0143
Molar Refractivity
55.7326
Polarizability
23.337118
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
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References
Bioactivity
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