Molecule

ID:94591

General Information
Structure
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey
UXNGDCBPIGOZFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1N)OC(F)(F)F
Isomeric Smiles
OC(=O)c1cc(ccc1N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
4.6441746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7704737
LogD (pH = 7.4)
0.027986858
Log P
2.8830144
Molar Refractivity
41.0849
Polarizability
16.020664
Polar Surface Area
72.55
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
No Data Available
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Molecule Details
References
Bioactivity
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