Molecule

ID:51660

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-2-8-4-6-3-7(10)5-11-9(6)12-8/h3-5H,2H2,1H3,(H,11,12)
InChIKey
LEBUTEDILHIQJK-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2c([nH]1)ncc(c2)Br
Isomeric Smiles
c1(cnc2c(c1)cc([nH]2)CC)Br
Calculated Properties
JChem
Acid pKa
15.501489
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7120976
LogD (pH = 7.4)
2.712627
Log P
2.7126338
Molar Refractivity
52.2367
Polarizability
20.3186
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation