Molecule

ID:88243

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey
XPHWCAKVRKUXLK-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2nc[nH]c2nc1
Isomeric Smiles
Brc1cc2c(nc1)[nH]cn2
Calculated Properties
JChem
Acid pKa
10.334468
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1329563
LogD (pH = 7.4)
1.1351023
Log P
1.1355888
Molar Refractivity
42.0072
Polarizability
15.954887
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
References
Bioactivity
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