Molecule

ID:50964

General Information
Structure
Molecular Formula
C₉H₅BrF₆N₂O
Molecular Mass
351.0432192
Exact Mass
349.94894411
Charge
0
InChI
InChI=1S/C9H5BrF6N2O/c10-4-2-5(17)6(1-3(4)8(11,12)13)18-7(19)9(14,15)16/h1-2H,17H2,(H,18,19)
InChIKey
XDQJJZKMCIOKKE-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Br)c(cc1NC(=O)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)cc(NC(=O)C(F)(F)F)c(cc1Br)N
Calculated Properties
JChem
Acid pKa
10.565776
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1608734
LogD (pH = 7.4)
3.1606772
Log P
3.16096
Molar Refractivity
60.2281
Polarizability
20.800968
Polar Surface Area
55.12
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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