Molecule

ID:32885

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BO₃
Molecular Mass
208.06188
Exact Mass
208.1270748
Charge
0
InChI
InChI=1S/C11H17BO3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8,13-14H,2-4,9H2,1H3
InChIKey
WHFKSJLAGACWMF-UHFFFAOYSA-N
Canonic Smiles
CCCCCOc1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)OCCCCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.879171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9906197
LogD (pH = 7.4)
2.9767017
Log P
2.9908
Molar Refractivity
55.5413
Polarizability
23.415272
Polar Surface Area
49.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation