Molecule

ID:5834

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃F₃N₂O₃
Molecular Mass
350.2919296
Exact Mass
350.08782695
Charge
0
InChI
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
InChIKey
AMNKRBRQQAMACZ-UHFFFAOYSA-N
Canonic Smiles
OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F
Isomeric Smiles
c1c(c(ccc1C#C)Nc1c(ccc(c1F)F)C(=O)NOCCO)F
Calculated Properties
JChem
Acid pKa
11.939481
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.8274298
LogD (pH = 7.4)
3.8274188
Log P
3.82743
Molar Refractivity
81.9833
Polarizability
30.714926
Polar Surface Area
70.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.66
LOG S
-4.73
Solubility (Water)
6.59e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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