Molecule

ID:35125

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉BrFNO₂
Molecular Mass
346.1505632
Exact Mass
344.98006875
Charge
0
InChI
InChI=1S/C16H9BrFNO2/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(19-14)9-1-4-11(18)5-2-9/h1-8H,(H,20,21)
InChIKey
ISZBWDZOXRAFRV-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)F)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5575008
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7952163
LogD (pH = 7.4)
1.3751193
Log P
4.7330136
Molar Refractivity
79.8389
Polarizability
32.57632
Polar Surface Area
50.19
Rotatable Bonds
2
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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