Molecule

ID:94233

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₃NO
Molecular Mass
292.0520096
Exact Mass
290.95066045
Charge
0
InChI
InChI=1S/C10H5BrF3NO/c11-5-1-2-7-6(3-5)8(16)4-9(15-7)10(12,13)14/h1-4H,(H,15,16)
InChIKey
HIBGBUAHZUWVNW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)cc(n2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2)Br)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.247885
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8597786
LogD (pH = 7.4)
3.8591821
Log P
3.8597865
Molar Refractivity
55.1847
Polarizability
21.656878
Polar Surface Area
33.12
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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