Molecule

ID:42539

General Information
Structure
MolImage
Molecular Formula
C₁₀H₄F₆N₂O
Molecular Mass
282.1419792
Exact Mass
282.02278208
Charge
0
InChI
InChI=1S/C10H4F6N2O/c11-9(12,13)5-3-6(10(14,15)16)17-8-4(5)1-2-7(19)18-8/h1-3H,(H,17,18,19)
InChIKey
NLJMPLJFQHFXMB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
Isomeric Smiles
c12nc(cc(c2ccc(n1)O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.413656
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.670667
LogD (pH = 7.4)
3.6702569
Log P
3.6706722
Molar Refractivity
53.265
Polarizability
18.832867
Polar Surface Area
46.01
Rotatable Bonds
2
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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