Molecule
ID:97675
General Information
Molecular Formula
C₉H₄F₃NO₃
Molecular Mass
231.1281696
Exact Mass
231.01432765
Charge
0
InChI
InChI=1S/C9H4F3NO3/c10-9(11,12)6-2-1-4-3-5(8(14)15)16-7(4)13-6/h1-3H,(H,14,15)
InChIKey
MFASZKGYQGRTDH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(o1)nc(cc2)C(F)(F)F
Isomeric Smiles
n1c2c(ccc1C(F)(F)F)cc(o2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.109494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23838316
LogD (pH = 7.4)
-1.336615
Log P
2.1234417
Molar Refractivity
45.4302
Polarizability
16.971209
Polar Surface Area
63.33
Rotatable Bonds
2
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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