Molecule

ID:56547

General Information
Structure
Molecular Formula
C₁₆H₈BrCl₂NO
Molecular Mass
381.05082
Exact Mass
378.91663124
Charge
0
InChI
InChI=1S/C16H8BrCl2NO/c17-10-6-4-9(5-7-10)14-8-12(16(19)21)11-2-1-3-13(18)15(11)20-14/h1-8H
InChIKey
AKHRBXDHFXQPGM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)Br)C(=O)Cl)cccc2Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7276855
LogD (pH = 7.4)
5.727686
Log P
5.727686
Molar Refractivity
88.2858
Polarizability
36.215157
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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