Molecule

ID:58884

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClN₂O
Molecular Mass
235.46576
Exact Mass
233.91955244
Charge
0
InChI
InChI=1S/C6H4BrClN2O/c7-3-1-4(6(9)11)5(8)10-2-3/h1-2H,(H2,9,11)
InChIKey
NFUOTGWWIKJNQL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)N)Cl
Isomeric Smiles
c1(c(ncc(c1)Br)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
11.894848
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1991882
LogD (pH = 7.4)
1.1992005
Log P
1.1991881
Molar Refractivity
46.4684
Polarizability
17.332909
Polar Surface Area
55.98
Rotatable Bonds
1
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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