Molecule

ID:71097

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Br₂FN₂O₂
Molecular Mass
414.0239832
Exact Mass
411.88582969
Charge
0
InChI
InChI=1S/C14H7Br2FN2O2/c15-9-4-7(5-10(16)13(9)20)18-12-8-3-6(17)1-2-11(8)19-14(12)21/h1-5,20H,(H,18,19,21)
InChIKey
NIJPFEQQEYJKQL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)/C(=N/c1cc(Br)c(c(c1)Br)O)/C(=O)N2
Isomeric Smiles
N1C(=O)/C(=N\c2cc(c(c(c2)Br)O)Br)/c2cc(ccc12)F
Calculated Properties
JChem
Acid pKa
5.9471955
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.358577
LogD (pH = 7.4)
3.1109931
Log P
4.489944
Molar Refractivity
86.6635
Polarizability
31.05229
Polar Surface Area
61.69
Rotatable Bonds
1
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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