Molecule

ID:94552

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₇N₂O
Molecular Mass
354.2228824
Exact Mass
354.06031046
Charge
0
InChI
InChI=1S/C14H9F7N2O/c1-8(24)23-11(12(15,16)13(17,18)14(19,20)21)7-10(22-23)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
YMJHQSAQIUGRRF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
Isomeric Smiles
n1(C(=O)C)c(cc(n1)c1ccccc1)C(F)(C(F)(C(F)(F)F)F)F
Calculated Properties
JChem
Acid pKa
18.990892
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8294497
LogD (pH = 7.4)
3.8294497
Log P
3.8294497
Molar Refractivity
68.9671
Polarizability
26.054068
Polar Surface Area
34.89
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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