Molecule

ID:30528

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O₃
Molecular Mass
274.1959696
Exact Mass
274.05652682
Charge
0
InChI
InChI=1S/C11H9F3N2O3/c1-6-4-9(11(12,13)14)15-16(6)5-7-2-3-8(19-7)10(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKey
HQOQLZZLEMCUSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1nc(cc1C)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)C)Cc1oc(C(=O)O)cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1398268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1076257
LogD (pH = 7.4)
-1.2288864
Log P
2.2266698
Molar Refractivity
69.85
Polarizability
20.974773
Polar Surface Area
68.26
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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