Molecule

ID:115209

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₃
Molecular Mass
249.1138
Exact Mass
249.15362391
Charge
0
InChI
InChI=1S/C13H20BNO3/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15/h4-7,16-17H,1-3,8-11H2
InChIKey
BSKNUDYIGGHKRG-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCCN1CCCCC1)O
Isomeric Smiles
B(c1ccc(cc1)OCCN1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
9.110962
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0371789
LogD (pH = 7.4)
0.7330879
Log P
1.5427611
Molar Refractivity
67.2278
Polarizability
27.89662
Polar Surface Area
52.93
Rotatable Bonds
5
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