Molecule

ID:87767

General Information
Structure
Molecular Formula
C₁₃H₂₀BClN₂O₄
Molecular Mass
314.5729
Exact Mass
314.12046521
Charge
0
InChI
InChI=1S/C13H19BN2O4.ClH/c17-13(11-2-1-3-12(10-11)14(18)19)15-4-5-16-6-8-20-9-7-16;/h1-3,10,18-19H,4-9H2,(H,15,17);1H
InChIKey
QBUJRGQOXYFCFK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NCCN1CCOCC1.Cl
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCN1CCOCC1)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.61008
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.42002982
LogD (pH = 7.4)
0.13231911
Log P
0.1739
Molar Refractivity
71.6722
Polarizability
28.925543
Polar Surface Area
82.03
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