Molecule

ID:90227

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BClN₂O₄
Molecular Mass
314.5729
Exact Mass
314.12046521
Charge
0
InChI
InChI=1S/C13H19BN2O4.ClH/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20;/h1-4,17,19-20H,5-10H2;1H
InChIKey
VZGUMMZRYDMYMP-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)c1ccc(cc1)B(O)O.Cl
Isomeric Smiles
B(c1ccc(cc1)C(=O)N1CCN(CC1)CCO)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.598992
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3369569
LogD (pH = 7.4)
-0.25567147
Log P
-0.1579
Molar Refractivity
71.8177
Polarizability
28.855413
Polar Surface Area
84.24
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