Molecule

ID:100447

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃N₂O₃
Molecular Mass
284.1907896
Exact Mass
284.04087675
Charge
0
InChI
InChI=1S/C12H7F3N2O3/c13-12(14,15)9-5-6-16-11(17-9)20-8-3-1-7(2-4-8)10(18)19/h1-6H,(H,18,19)
InChIKey
HSYRXBMFGXXHBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Oc1nccc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)Oc1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2371893
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8665298
LogD (pH = 7.4)
0.14227518
Log P
3.1500905
Molar Refractivity
61.767
Polarizability
22.57574
Polar Surface Area
72.31
Rotatable Bonds
4
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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