Molecule

ID:56286

General Information
Structure
Molecular Formula
C₁₆H₉BrClNO
Molecular Mass
346.60576
Exact Mass
344.95560359
Charge
0
InChI
InChI=1S/C16H9BrClNO/c17-11-7-5-10(6-8-11)15-9-13(16(18)20)12-3-1-2-4-14(12)19-15/h1-9H
InChIKey
NBXRIHNRLIKTTF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1236143
LogD (pH = 7.4)
5.123641
Log P
5.1236415
Molar Refractivity
83.481
Polarizability
34.291363
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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