Molecule

ID:100457

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆BrF₃N₂O
Molecular Mass
319.0773496
Exact Mass
317.96155948
Charge
0
InChI
InChI=1S/C11H6BrF3N2O/c12-7-1-3-8(4-2-7)18-10-16-6-5-9(17-10)11(13,14)15/h1-6H
InChIKey
ASUVFSFZQYQOSX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Oc1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)Oc1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2612596
LogD (pH = 7.4)
4.26126
Log P
4.26126
Molar Refractivity
62.1336
Polarizability
23.153515
Polar Surface Area
35.01
Rotatable Bonds
3
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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