Molecule

ID:31946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇F₃N₂
Molecular Mass
258.2826896
Exact Mass
258.13438321
Charge
0
InChI
InChI=1S/C13H17F3N2/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7,9,17H2
InChIKey
PPLXHGHETKESBB-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccc(c1)C(F)(F)F)N1CCCC1
Isomeric Smiles
C(c1cc(C(N2CCCC2)CN)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9141628
LogD (pH = 7.4)
0.8914961
Log P
2.4610717
Molar Refractivity
65.7354
Polarizability
24.688524
Polar Surface Area
29.26
Rotatable Bonds
4
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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