Molecule

ID:8121

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)
InChIKey
SFKCVRLOYOHGFK-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)Cc1cc(F)c(c(c1)F)F
Isomeric Smiles
C(N)(Cc1cc(c(c(c1)F)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0288991
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7568968
LogD (pH = 7.4)
-0.7610254
Log P
-0.75688684
Molar Refractivity
45.7655
Polarizability
17.258959
Polar Surface Area
63.32
Rotatable Bonds
3
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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