Molecule

ID:15250

General Information
Structure
MolImage
Molecular Formula
C₉H₂F₁₄N₂
Molecular Mass
404.1032248
Exact Mass
403.99944315
Charge
0
InChI
InChI=1S/C9H2F14N2/c10-4(11,6(14,15)8(18,19)20)2-1-3(25-24-2)5(12,13)7(16,17)9(21,22)23/h1H,(H,24,25)
InChIKey
BRSNCGJMPSXZCL-UHFFFAOYSA-N
Canonic Smiles
FC(C(c1n[nH]c(c1)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
Isomeric Smiles
c1c(n[nH]c1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
9.700362
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.14152
LogD (pH = 7.4)
5.139433
Log P
5.141549
Molar Refractivity
49.8703
Polarizability
18.169424
Polar Surface Area
28.68
Rotatable Bonds
6
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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