Molecule

ID:98557

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFO₂
Molecular Mass
245.0451432
Exact Mass
243.95351965
Charge
0
InChI
InChI=1S/C9H6BrFO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)
InChIKey
AWWFJLNOEZAVHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(F)ccc1Br
Isomeric Smiles
Brc1c(cc(cc1)F)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
2.941306
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5317813
LogD (pH = 7.4)
-0.4336169
Log P
3.047541
Molar Refractivity
50.8991
Polarizability
18.8892
Polar Surface Area
37.3
Rotatable Bonds
2
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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