Molecule

ID:32766

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BO₃
Molecular Mass
208.06188
Exact Mass
208.1270748
Charge
0
InChI
InChI=1S/C11H17BO3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h6-7,13-14H,4-5H2,1-3H3
InChIKey
ISUPZUFVQLUFLM-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(C)cc(cc1C)B(O)O
Isomeric Smiles
c1(cc(c(c(c1)C)OCCC)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.91837
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.132435
LogD (pH = 7.4)
3.1197007
Log P
3.1326
Molar Refractivity
56.4217
Polarizability
23.262108
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
References
Bioactivity
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