Molecule

ID:56513

General Information
Structure
MolImage
Molecular Formula
C₁₆H₈BrCl₂NO
Molecular Mass
381.05082
Exact Mass
378.91663124
Charge
0
InChI
InChI=1S/C16H8BrCl2NO/c17-10-3-1-9(2-4-10)15-8-13(16(19)21)12-7-11(18)5-6-14(12)20-15/h1-8H
InChIKey
YXJHBBUYCGWBSD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)Br)ccc(c2)Cl)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7276826
LogD (pH = 7.4)
5.727686
Log P
5.727686
Molar Refractivity
88.2858
Polarizability
36.190014
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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