Molecule

ID:94071

General Information
Structure
Molecular Formula
C₉H₅F₁₁N₂
Molecular Mass
350.1318352
Exact Mass
350.02770859
Charge
0
InChI
InChI=1S/C9H5F11N2/c1-3-2-4(22-21-3)5(10,11)6(12,13)7(14,15)8(16,17)9(18,19)20/h2H,1H3,(H,21,22)
InChIKey
ADTJLQBSULGRRY-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1c(C(F)(C(F)(F)C(C(F)(F)C(F)(F)F)(F)F)F)cc([nH]1)C
Calculated Properties
JChem
Acid pKa
14.11084
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.543245
LogD (pH = 7.4)
4.5432606
Log P
4.5432606
Molar Refractivity
49.1688
Polarizability
17.702168
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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