Molecule

ID:37306

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrFO₃
Molecular Mass
325.1298032
Exact Mass
323.9797344
Charge
0
InChI
InChI=1S/C14H10BrFO3/c15-10-5-6-13(11(7-10)14(17)18)19-8-9-3-1-2-4-12(9)16/h1-7H,8H2,(H,17,18)
InChIKey
RCTCBRGRXDLGJJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)OCc1ccccc1F
Isomeric Smiles
c1(cc(c(cc1)OCc1ccccc1F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5539577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1693408
LogD (pH = 7.4)
0.75052685
Log P
4.109085
Molar Refractivity
72.2292
Polarizability
27.360962
Polar Surface Area
46.53
Rotatable Bonds
4
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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