Molecule

ID:37259

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrClFO₃
Molecular Mass
359.5748632
Exact Mass
357.94076205
Charge
0
InChI
InChI=1S/C14H9BrClFO3/c15-9-2-4-13(11(5-9)14(18)19)20-7-8-1-3-10(17)6-12(8)16/h1-6H,7H2,(H,18,19)
InChIKey
PUJFAIIYJFJALD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)O)Br
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1Cl)F)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5540426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7734673
LogD (pH = 7.4)
1.3545991
Log P
4.71313
Molar Refractivity
77.034
Polarizability
29.344738
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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