Molecule

ID:120443

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Br
Molecular Mass
245.11456
Exact Mass
243.98876229
Charge
0
InChI
InChI=1S/C13H9Br/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H
InChIKey
AHCDKANCCBEQJJ-UHFFFAOYSA-N
Canonic Smiles
BrC1c2ccccc2c2c1cccc2
Isomeric Smiles
c12c3c(C(c1cccc2)Br)cccc3
Calculated Properties
JChem
Acid pKa
17.680483
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.204203
LogD (pH = 7.4)
4.204203
Log P
4.204203
Molar Refractivity
62.2694
Polarizability
24.924534
Polar Surface Area
0.0
Rotatable Bonds
0
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