Molecule

ID:78474

General Information
Structure
MolImage
Molecular Formula
C₈H₈BClO₄
Molecular Mass
214.41072
Exact Mass
214.02041682
Charge
0
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
InChIKey
DJOMWLVGTUQULT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1Cl)B(O)O
Isomeric Smiles
B(c1ccc(c(c1)Cl)C(=O)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.43195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3048952
LogD (pH = 7.4)
2.2670147
Log P
2.3054
Molar Refractivity
47.4336
Polarizability
19.92781
Polar Surface Area
66.76
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