Molecule

ID:18422

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey
OATYCBHROMXWJO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)ccc1N
Isomeric Smiles
c1(ccc(c(c1)C#N)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7690669
LogD (pH = 7.4)
1.7691674
Log P
1.7691687
Molar Refractivity
44.1028
Polarizability
16.134235
Polar Surface Area
49.81
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