Molecule

ID:56362

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈Br₂ClNO
Molecular Mass
425.50182
Exact Mass
422.86611556
Charge
0
InChI
InChI=1S/C16H8Br2ClNO/c17-10-3-1-2-9(6-10)15-8-13(16(19)21)12-7-11(18)4-5-14(12)20-15/h1-8H
InChIKey
JZPFANCHOCEWSG-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br
Isomeric Smiles
c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.8923936
LogD (pH = 7.4)
5.892394
Log P
5.892394
Molar Refractivity
91.1038
Polarizability
37.114353
Polar Surface Area
29.96
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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