Molecule

ID:6480

General Information
Structure
Molecular Formula
C₁₁H₆BrF₆NO₂
Molecular Mass
378.0652592
Exact Mass
376.94860976
Charge
0
InChI
InChI=1S/C11H6BrF6NO2/c12-7-1-2-8(20-4-10(13,14)15)6(3-19)9(7)21-5-11(16,17)18/h1-2H,4-5H2
InChIKey
LMWGWGQYRSNKJZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(ccc(c1OCC(F)(F)F)Br)OCC(F)(F)F
Isomeric Smiles
c1(ccc(c(c1C#N)OCC(F)(F)F)Br)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.556025
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.1929445
LogD (pH = 7.4)
4.1929445
Log P
4.1929445
Molar Refractivity
63.229
Polarizability
23.410421
Polar Surface Area
42.25
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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