Molecule

ID:6907

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFO₂
Molecular Mass
245.0451432
Exact Mass
243.95351965
Charge
0
InChI
InChI=1S/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
InChIKey
ROTBALNVXDGIQY-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(Br)ccc1F
Isomeric Smiles
c1c(/C=C/C(=O)O)c(ccc1Br)F
Calculated Properties
JChem
Acid pKa
2.9777424
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.56472266
LogD (pH = 7.4)
-0.4296341
Log P
3.047541
Molar Refractivity
50.8991
Polarizability
18.888573
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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