Molecule

ID:41408

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrFO₂
Molecular Mass
335.1676832
Exact Mass
334.00046984
Charge
0
InChI
InChI=1S/C16H12BrFO2/c1-11(19)6-7-12-4-2-3-5-15(12)20-16-9-8-13(17)10-14(16)18/h2-10H,1H3/b7-6+
InChIKey
NULGMYYXDTUAJE-VOTSOKGWSA-N
Canonic Smiles
CC(=O)/C=C/c1ccccc1Oc1ccc(cc1F)Br
Isomeric Smiles
O(c1c(cc(cc1)Br)F)c1c(/C=C/C(=O)C)cccc1
Calculated Properties
JChem
Acid pKa
19.664755
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8774533
LogD (pH = 7.4)
4.8774533
Log P
4.8774533
Molar Refractivity
80.691
Polarizability
30.363857
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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