Molecule

ID:88577

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₃
Molecular Mass
249.1138
Exact Mass
249.15362391
Charge
0
InChI
InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(8-11)14(17)18/h5-10,17-18H,1-4H3
InChIKey
WNUHFLVEXCGDIK-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(=O)c1cccc(c1)B(O)O)C(C)C)C
Isomeric Smiles
B(c1cc(ccc1)C(=O)N(C(C)C)C(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.6075535
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2947628
LogD (pH = 7.4)
2.2691104
Log P
2.2951
Molar Refractivity
67.8101
Polarizability
27.411907
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