Molecule

ID:93307

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆BrF₁₁N₂O₂
Molecular Mass
487.0639752
Exact Mass
485.94369986
Charge
0
InChI
InChI=1S/C11H6BrF11N2O2/c1-3-5(12)6(24-25(3)4(2)26)7(13,9(16,17)18)27-11(22,23)8(14,15)10(19,20)21/h1-2H3
InChIKey
OJGRLGBFLGMUQA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(c(c1C)Br)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
n1(c(c(c(n1)C(F)(C(F)(F)F)OC(C(C(F)(F)F)(F)F)(F)F)Br)C)C(=O)C
Calculated Properties
JChem
Acid pKa
19.07733
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.916568
LogD (pH = 7.4)
4.916568
Log P
4.916568
Molar Refractivity
68.8732
Polarizability
25.476606
Polar Surface Area
44.12
Rotatable Bonds
6
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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