Molecule
ID:65425
General Information
Molecular Formula
C₇H₄BrFO₃
Molecular Mass
235.0072632
Exact Mass
233.93278421
Charge
0
InChI
InChI=1S/C7H4BrFO3/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,10H,(H,11,12)
InChIKey
NRRQMEMDKNSMOV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c(cc1Br)F
Isomeric Smiles
c1(c(cc(c(c1)O)F)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.185777
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.05315431
LogD (pH = 7.4)
-1.3009652
Log P
2.238718
Molar Refractivity
43.1343
Polarizability
16.230782
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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