Molecule

ID:23768

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-1-4(2-8)6(9)10-3-5/h1,3H,(H2,9,10)
InChIKey
UJKZMLZIIIGCMI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)cnc1N
Isomeric Smiles
c1(cnc(c(c1)C#N)N)Br
Calculated Properties
JChem
Acid pKa
19.443117
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1459175
LogD (pH = 7.4)
1.1459533
Log P
1.1459538
Molar Refractivity
42.2594
Polarizability
15.340253
Polar Surface Area
62.7
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