Molecule

ID:93062

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₁₇N
Molecular Mass
449.1076144
Exact Mass
449.00722887
Charge
0
InChI
InChI=1S/C9H4F17N/c10-2(11,1-27)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1,27H2
InChIKey
IHVFAVFXCUPMEN-UHFFFAOYSA-N
Canonic Smiles
NCC(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
FC(C(C(C(C(C(C(C(CN)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.374564
LogD (pH = 7.4)
4.9415793
Log P
5.2341366
Molar Refractivity
48.0449
Polarizability
18.999075
Polar Surface Area
26.02
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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