Molecule

ID:99609

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFO₂
Molecular Mass
245.0451432
Exact Mass
243.95351965
Charge
0
InChI
InChI=1S/C9H6BrFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)
InChIKey
KCEJGSKYYLDTNE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1Br)F
Isomeric Smiles
Brc1c(ccc(c1)F)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.1341624
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7086549
LogD (pH = 7.4)
-0.40878302
Log P
3.047541
Molar Refractivity
50.8991
Polarizability
18.888865
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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