Molecule

ID:96502

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉BrF₂O
Molecular Mass
323.1321664
Exact Mass
321.98048335
Charge
0
InChI
InChI=1S/C15H9BrF2O/c16-12-4-2-11(3-5-12)15(19)6-1-10-7-13(17)9-14(18)8-10/h1-9H
InChIKey
YXLXIDYHXGTBAU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/c1cc(F)cc(c1)F
Isomeric Smiles
O=C(c1ccc(cc1)Br)/C=C/c1cc(cc(c1)F)F
Calculated Properties
JChem
Acid pKa
16.384056
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.944482
LogD (pH = 7.4)
4.944482
Log P
4.944482
Molar Refractivity
74.9326
Polarizability
27.525108
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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