Molecule

ID:9161

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)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
InChIKey
XXTXDVUAHROLBN-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccccc1OC(F)(F)F
Isomeric Smiles
c1ccc(c(c1)C(=O)N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
13.427706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2549975
LogD (pH = 7.4)
2.254998
Log P
2.2549977
Molar Refractivity
38.2067
Polarizability
15.267345
Polar Surface Area
52.32
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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