Molecule
ID:94939
General Information
Molecular Formula
C₉H₃F₆NaO₂
Molecular Mass
280.0991092
Exact Mass
279.99349294
Charge
0
InChI
InChI=1S/C9H4F6O2.Na/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h1-3H,(H,16,17);/q;+1/p-1
InChIKey
MBFVIUZTQNHGAQ-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
Isomeric Smiles
O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.8070216
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6911116
LogD (pH = 7.4)
0.12738176
Log P
3.3865256
Molar Refractivity
56.0987
Polarizability
15.681562
Polar Surface Area
40.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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