Molecule

ID:15280

General Information
Structure
Molecular Formula
C₈H₂F₁₂N₂
Molecular Mass
354.0957184
Exact Mass
354.00263671
Charge
0
InChI
InChI=1S/C8H2F12N2/c9-4(10,2-1-3(22-21-2)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)
InChIKey
MWWFPMSATDOKQQ-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
c1c(n[nH]c1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
9.0547285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4407864
LogD (pH = 7.4)
4.431629
Log P
4.4409065
Molar Refractivity
45.2023
Polarizability
16.261585
Polar Surface Area
28.68
Rotatable Bonds
5
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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