Molecule

ID:64136

General Information
Structure
MolImage
Molecular Formula
C₇H₆BClO₃
Molecular Mass
184.38474
Exact Mass
184.00985213
Charge
0
InChI
InChI=1S/C7H6BClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4,11-12H
InChIKey
LVNPJTSTUBPCMK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1B(O)O)Cl
Isomeric Smiles
c1(B(O)O)c(ccc(c1)Cl)C=O
Calculated Properties
JChem
Acid pKa
8.264687
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.832558
LogD (pH = 7.4)
1.7779808
Log P
1.8333
Molar Refractivity
41.9923
Polarizability
17.351833
Polar Surface Area
57.53
Rotatable Bonds
2
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