Molecule

ID:94659

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆F₈N₂O
Molecular Mass
358.1867656
Exact Mass
358.03523858
Charge
0
InChI
InChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-2-1-7(4-22)8(3-9)5-23/h1-3,10H,6H2
InChIKey
REFYBJOBGWSSOH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)ccc1C#N
Isomeric Smiles
N#Cc1ccc(cc1C#N)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.789541
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.0960307
LogD (pH = 7.4)
4.0960307
Log P
4.0960307
Molar Refractivity
62.5288
Polarizability
22.96
Polar Surface Area
56.81
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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