Molecule

ID:40225

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₃N₂O₃
Molecular Mass
300.2332496
Exact Mass
300.07217688
Charge
0
InChI
InChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKey
PXLDNTZHJFLCCC-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C
Isomeric Smiles
c1(c(c(nn1C)C)C(=O)O)Oc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9251094
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0557821
LogD (pH = 7.4)
-0.5536877
Log P
2.6574857
Molar Refractivity
78.2769
Polarizability
24.658804
Polar Surface Area
64.35
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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