Molecule

ID:116473

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrF₃N₂O₃
Molecular Mass
339.0654496
Exact Mass
337.95138872
Charge
0
InChI
InChI=1S/C10H6BrF3N2O3/c1-18-6-3-4(2-5(11)7(6)17)8-15-9(19-16-8)10(12,13)14/h2-3,17H,1H3
InChIKey
DLMXHIZHESTFBN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)Br)c1noc(n1)C(F)(F)F
Isomeric Smiles
c1(nc(no1)c1cc(c(c(c1)OC)O)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.6977496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.715167
LogD (pH = 7.4)
3.5417871
Log P
3.7178993
Molar Refractivity
73.603
Polarizability
23.418167
Polar Surface Area
68.38
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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