Molecule

ID:44564

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-6-5(9)2-1-4(3-8)10-6/h1-2H,9H2
InChIKey
JSBOFKIYFOMPIY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(n1)Br)N
Isomeric Smiles
c1c(c(nc(c1)C#N)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1428686
LogD (pH = 7.4)
1.1428686
Log P
1.1428686
Molar Refractivity
42.4161
Polarizability
15.395199
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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