Molecule

ID:41848

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₃N₂O
Molecular Mass
264.2026896
Exact Mass
264.05104751
Charge
0
InChI
InChI=1S/C13H7F3N2O/c14-13(15,16)11-3-1-2-8(5-11)10-4-9(6-17)12(19)18-7-10/h1-5,7H,(H,18,19)
InChIKey
AOABLFTVNRQPOX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(c[nH]c1=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(c[nH]c1=O)c1cc(ccc1)C(F)(F)F)C#N
Calculated Properties
JChem
Acid pKa
7.383698
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2174747
LogD (pH = 7.4)
1.961808
Log P
2.2224677
Molar Refractivity
63.4496
Polarizability
22.441504
Polar Surface Area
52.89
Rotatable Bonds
2
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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