Molecule

ID:69148

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-3-10-7-4(5)1-2-6(9)11-7/h1-3H,(H,10,11)
InChIKey
RGRPIZFOVAXYRU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)[nH]cc2Br
Isomeric Smiles
[nH]1cc(c2ccc(nc12)Cl)Br
Calculated Properties
JChem
Acid pKa
13.967667
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.814771
LogD (pH = 7.4)
2.814772
Log P
2.814772
Molar Refractivity
48.4291
Polarizability
18.782953
Polar Surface Area
28.68
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
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Molecule Details
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References
Bioactivity
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