Molecule

ID:70161

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₃NO
Molecular Mass
292.0520096
Exact Mass
290.95066045
Charge
0
InChI
InChI=1S/C10H5BrF3NO/c11-5-1-2-8-6(3-5)7(10(12,13)14)4-9(16)15-8/h1-4H,(H,15,16)
InChIKey
ADHTUPXAZQRIKI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(=O)[nH]2)C(F)(F)F
Isomeric Smiles
[nH]1c(=O)cc(c2cc(ccc12)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.335877
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0297167
LogD (pH = 7.4)
3.0297163
Log P
3.0297167
Molar Refractivity
58.1165
Polarizability
20.481443
Polar Surface Area
29.1
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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