Molecule

ID:37228

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrFO₃
Molecular Mass
325.1298032
Exact Mass
323.9797344
Charge
0
InChI
InChI=1S/C14H10BrFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18)
InChIKey
NYIGHZWKHZIQCM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)COc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1)F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5541284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1695051
LogD (pH = 7.4)
0.75058234
Log P
4.109085
Molar Refractivity
72.2292
Polarizability
27.361147
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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