Molecule

ID:89412

General Information
Structure
MolImage
Molecular Formula
C₆H₄Br₃N
Molecular Mass
329.81466
Exact Mass
326.78938513
Charge
0
InChI
InChI=1S/C6H4Br3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
InChIKey
GVPODVKBTHCGFU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(Br)c(c(c1)Br)N
Isomeric Smiles
Nc1c(cc(cc1Br)Br)Br
Calculated Properties
JChem
Acid pKa
19.092167
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4505007
LogD (pH = 7.4)
3.4505768
Log P
3.4505777
Molar Refractivity
53.6268
Polarizability
20.558897
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...