Molecule

ID:63574

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO₂
Molecular Mass
229.1553496
Exact Mass
229.0350631
Charge
0
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)
InChIKey
FYRRCNKOGMDNSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ccc(c2)C(F)(F)F
Isomeric Smiles
c12cc(C(=O)O)[nH]c1ccc(C(F)(F)F)c2
Calculated Properties
JChem
Acid pKa
3.5998757
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6319628
LogD (pH = 7.4)
-0.81563973
Log P
2.5274403
Molar Refractivity
50.2519
Polarizability
19.029257
Polar Surface Area
53.09
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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