Molecule

ID:99708

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅F₁₇N₂
Molecular Mass
500.1543544
Exact Mass
500.01812791
Charge
0
InChI
InChI=1S/C12H5F17N2/c1-3-2-4(31-30-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1H3,(H,30,31)
InChIKey
ZZAFDXWUOUYUMN-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1c(cc([nH]1)C)C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.110841
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.645173
LogD (pH = 7.4)
6.645189
Log P
6.645189
Molar Refractivity
63.1728
Polarizability
23.383064
Polar Surface Area
28.68
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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