Molecule

ID:22595

General Information
Structure
MolImage
Molecular Formula
C₆H₆BBrO₂
Molecular Mass
200.82564
Exact Mass
199.96442183
Charge
0
InChI
InChI=1S/C6H6BBrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
InChIKey
PLVCYMZAEQRYHJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1Br)O
Isomeric Smiles
c1ccc(c(c1)B(O)O)Br
Calculated Properties
JChem
Acid pKa
8.473545
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4311411
LogD (pH = 7.4)
2.3965845
Log P
2.4316
Molar Refractivity
38.2263
Polarizability
16.381231
Polar Surface Area
40.46
Rotatable Bonds
1
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
References
Bioactivity
Navigation