Molecule

ID:94014

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₃NO
Molecular Mass
292.0520096
Exact Mass
290.95066045
Charge
0
InChI
InChI=1S/C10H5BrF3NO/c11-7-8(16)5-3-1-2-4-6(5)15-9(7)10(12,13)14/h1-4H,(H,15,16)
InChIKey
SOBOSNAIPXNQLT-UHFFFAOYSA-N
Canonic Smiles
Brc1c(O)c2ccccc2nc1C(F)(F)F
Isomeric Smiles
n1c(c(c(c2ccccc12)O)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.049799
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8596666
LogD (pH = 7.4)
3.8503716
Log P
3.8597865
Molar Refractivity
55.1847
Polarizability
21.669474
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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