Molecule

ID:89284

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉BrCl₂O
Molecular Mass
356.04136
Exact Mass
353.92138227
Charge
0
InChI
InChI=1S/C15H9BrCl2O/c16-11-4-1-10(2-5-11)3-8-15(19)13-7-6-12(17)9-14(13)18/h1-9H
InChIKey
MXALKBADWPNLKQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/C(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
O=C(c1ccc(cc1Cl)Cl)/C=C/c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
16.334902
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.8671675
LogD (pH = 7.4)
5.8671675
Log P
5.8671675
Molar Refractivity
84.1094
Polarizability
31.87097
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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