Molecule
ID:53403
General Information
Molecular Formula
C₆H₄BrClN₂O
Molecular Mass
235.46576
Exact Mass
233.91955244
Charge
0
InChI
InChI=1S/C6H4BrClN2O/c7-4-1-3(6(9)11)2-10-5(4)8/h1-2H,(H2,9,11)
InChIKey
IJUSRZRXAFZBIP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnc(c(c1)Br)Cl
Isomeric Smiles
c1(C(=O)N)cc(c(nc1)Cl)Br
Calculated Properties
JChem
Acid pKa
13.039628
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1991881
LogD (pH = 7.4)
1.1991891
Log P
1.1991881
Molar Refractivity
46.4684
Polarizability
17.335697
Polar Surface Area
55.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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