Molecule

ID:95506

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrFN₂O₂
Molecular Mass
361.1652032
Exact Mass
359.99096779
Charge
0
InChI
InChI=1S/C16H10BrFN2O2/c17-9-1-6-14-12(7-9)13(8-19-14)15(21)16(22)20-11-4-2-10(18)3-5-11/h1-8,19H,(H,20,22)
InChIKey
HZYNJXXHRZLEAM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)Nc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
11.596602
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9350057
LogD (pH = 7.4)
3.9349797
Log P
3.935006
Molar Refractivity
85.4587
Polarizability
32.511234
Polar Surface Area
61.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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