Molecule

ID:92803

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BNO₃
Molecular Mass
241.05028
Exact Mass
241.09102365
Charge
0
InChI
InChI=1S/C13H12BNO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey
FWZVIUZIYYIKRK-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)NC(=O)c1ccccc1)O
Isomeric Smiles
B(c1ccc(cc1)NC(=O)c1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.770852
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.6954687
LogD (pH = 7.4)
2.6776898
Log P
2.6957
Molar Refractivity
66.137
Polarizability
26.13871
Polar Surface Area
69.56
Rotatable Bonds
3
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