Molecule

ID:54925

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClN₄
Molecular Mass
247.47976
Exact Mass
245.93078583
Charge
0
InChI
InChI=1S/C6H4BrClN4/c7-3-1-2-4(11-3)5(8)12-6(9)10-2/h1,11H,(H2,9,10,12)
InChIKey
DCJHUDXSTBWLSU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc([nH]c2c(n1)Cl)Br
Isomeric Smiles
c1(nc2c(c(n1)Cl)[nH]c(c2)Br)N
Calculated Properties
JChem
Acid pKa
11.669243
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6773852
LogD (pH = 7.4)
1.6775154
Log P
1.6775378
Molar Refractivity
51.3541
Polarizability
19.810331
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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