Molecule

ID:97797

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)7(14)6-4(12)2-1-3-5(6)13/h1-3,13H,12H2
InChIKey
VTTIGLVJEAOQKJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1C(=O)C(F)(F)F)O
Isomeric Smiles
O=C(c1c(cccc1N)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.007108
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8306882
LogD (pH = 7.4)
2.8296664
Log P
2.8307307
Molar Refractivity
44.1523
Polarizability
15.372424
Polar Surface Area
63.32
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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