Molecule

ID:50630

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-3-4-1-2-10-6(4)7(9)11-5/h1-3,10H
InChIKey
LHURNXZTMAOLSE-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2cc[nH]c2c(n1)Cl
Isomeric Smiles
c1(nc(c2c(c1)cc[nH]2)Cl)Br
Calculated Properties
JChem
Acid pKa
13.392728
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6528318
LogD (pH = 7.4)
2.6528316
Log P
2.6528318
Molar Refractivity
49.3187
Polarizability
19.448563
Polar Surface Area
28.68
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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