Molecule

ID:118007

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃NO
Molecular Mass
205.1770096
Exact Mass
205.07144861
Charge
0
InChI
InChI=1S/C9H10F3NO/c1-14-8-5-3-2-4-7(8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
InChIKey
UEHTVWWJHJAJEG-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NCC(F)(F)F
Isomeric Smiles
C(CNc1c(OC)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.512854
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2433836
LogD (pH = 7.4)
2.243448
Log P
2.243449
Molar Refractivity
48.1651
Polarizability
17.031078
Polar Surface Area
21.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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