Molecule

ID:41724

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃NO
Molecular Mass
205.1770096
Exact Mass
205.07144861
Charge
0
InChI
InChI=1S/C9H10F3NO/c1-2-3-7-4-6(9(10,11)12)5-8(14)13-7/h4-5H,2-3H2,1H3,(H,13,14)
InChIKey
KIPUZHQWADBGHG-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(O)cc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)CCC)O
Calculated Properties
JChem
Acid pKa
10.948155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2001414
LogD (pH = 7.4)
3.2006593
Log P
3.2007887
Molar Refractivity
45.9886
Polarizability
16.714996
Polar Surface Area
33.12
Rotatable Bonds
3
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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