Molecule

ID:96905

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BFNO₃
Molecular Mass
239.0511032
Exact Mass
239.11290197
Charge
0
InChI
InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)8-5-6-10(13)9(7-8)12(16)17/h5-7,16-17H,3-4H2,1-2H3
InChIKey
NTSWNBMMPRHGHE-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1ccc(c(c1)B(O)O)F)CC
Isomeric Smiles
B(c1cc(ccc1F)C(=O)N(CC)CC)(O)O
Calculated Properties
JChem
Acid pKa
8.055927
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6072007
LogD (pH = 7.4)
1.5221312
Log P
1.6084
Molar Refractivity
59.1889
Polarizability
23.446867
Polar Surface Area
60.77
Rotatable Bonds
4
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