Molecule

ID:124731

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₃NO
Molecular Mass
179.1397296
Exact Mass
179.05579854
Charge
0
InChI
InChI=1S/C7H8F3NO/c8-7(9,10)5-11-4-6-2-1-3-12-6/h1-3,11H,4-5H2
InChIKey
XTJFHYAWTNYDNF-UHFFFAOYSA-N
Canonic Smiles
FC(CNCc1ccco1)(F)F
Isomeric Smiles
C(F)(F)(F)CNCc1occc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5404602
LogD (pH = 7.4)
1.5468553
Log P
1.5469376
Molar Refractivity
37.147
Polarizability
13.724533
Polar Surface Area
25.17
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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