Molecule

ID:19453

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃N
Molecular Mass
243.2680496
Exact Mass
243.12348418
Charge
0
InChI
InChI=1S/C13H16F3N/c14-13(15,16)11-6-4-5-10(9-11)12-7-2-1-3-8-17-12/h4-6,9,12,17H,1-3,7-8H2
InChIKey
ATNOGEMZGMOSPA-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)C1CCCCCN1)(F)F
Isomeric Smiles
C(c1cc(C2NCCCCC2)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.5538004
LogD (pH = 7.4)
1.3665935
Log P
3.764145
Molar Refractivity
61.6929
Polarizability
23.160284
Polar Surface Area
12.03
Rotatable Bonds
2
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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