Molecule

ID:6906

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFO₂
Molecular Mass
245.0451432
Exact Mass
243.95351965
Charge
0
InChI
InChI=1S/C9H6BrFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1F)Br
Isomeric Smiles
c1c(/C=C/C(=O)O)c(cc(c1)Br)F
Calculated Properties
JChem
Acid pKa
2.9938235
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5793387
LogD (pH = 7.4)
-0.42777967
Log P
3.047541
Molar Refractivity
50.8991
Polarizability
18.88856
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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