Molecule

ID:38127

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
InChIKey
LXDGTEBHVOKDLE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc[nH]n1
Isomeric Smiles
c1c[nH]nc1c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
12.030149
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6132452
LogD (pH = 7.4)
2.613397
Log P
2.6134088
Molar Refractivity
52.3819
Polarizability
20.761581
Polar Surface Area
28.68
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