Molecule

ID:54933

General Information
Structure
MolImage
Molecular Formula
C₆H₂BrClN₂O
Molecular Mass
233.44988
Exact Mass
231.90390237
Charge
0
InChI
InChI=1S/C6H2BrClN2O/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
InChIKey
UCSMOMJNVDQFHX-UHFFFAOYSA-N
Canonic Smiles
Brc1coc2c1ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)occ2Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1876836
LogD (pH = 7.4)
2.1876836
Log P
2.1876836
Molar Refractivity
44.6803
Polarizability
17.89214
Polar Surface Area
38.92
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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