Molecule

ID:98089

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrFO₃
Molecular Mass
235.0072632
Exact Mass
233.93278421
Charge
0
InChI
InChI=1S/C7H4BrFO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,(H,11,12)
InChIKey
XJOVOKRFTGFCSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1O)Br)F
Isomeric Smiles
OC(=O)c1c(c(c(cc1)F)Br)O
Calculated Properties
JChem
Acid pKa
2.7988524
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2467629
LogD (pH = 7.4)
-0.61388093
Log P
2.888718
Molar Refractivity
43.1343
Polarizability
16.24241
Polar Surface Area
57.53
Rotatable Bonds
1
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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