Molecule

ID:95322

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrFOS
Molecular Mass
311.1694232
Exact Mass
309.9463261
Charge
0
InChI
InChI=1S/C13H8BrFOS/c14-10-7-12(17-8-10)5-6-13(16)9-1-3-11(15)4-2-9/h1-8H
InChIKey
AVNHRWUYKJYYIL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C(=O)/C=C/c1scc(c1)Br
Isomeric Smiles
s1c(cc(c1)Br)/C=C/C(=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
15.582327
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.714661
LogD (pH = 7.4)
4.714661
Log P
4.714661
Molar Refractivity
71.6061
Polarizability
26.521612
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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