Molecule

ID:6733

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃NO₃
Molecular Mass
257.1654496
Exact Mass
257.02997772
Charge
0
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
VUPSPASQZKLXMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c(c1=O)cc(cc2)C(F)(F)F
Isomeric Smiles
[nH]1cc(c(=O)c2c1ccc(c2)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
5.6413918
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.184108
LogD (pH = 7.4)
0.9383482
Log P
2.4150214
Molar Refractivity
57.0667
Polarizability
19.832699
Polar Surface Area
66.4
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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