Molecule

ID:88100

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BBrNO₃
Molecular Mass
285.93012
Exact Mass
285.01718568
Charge
0
InChI
InChI=1S/C10H13BBrNO3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,5-6H2,(H,13,14)
InChIKey
UCDZSVDQSVCTSO-UHFFFAOYSA-N
Canonic Smiles
BrCCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCCBr)(O)O
Calculated Properties
JChem
Acid pKa
8.6091385
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.356064
LogD (pH = 7.4)
1.3305023
Log P
1.3564
Molar Refractivity
61.7708
Polarizability
24.670515
Polar Surface Area
69.56
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