Molecule

ID:43374

General Information
Structure
Molecular Formula
C₁₀H₆F₃NO
Molecular Mass
213.1559496
Exact Mass
213.04014848
Charge
0
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey
FSYIJSKUDBUEQZ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C(=O)CC#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.713425
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3586538
LogD (pH = 7.4)
2.3383324
Log P
2.3589191
Molar Refractivity
47.7579
Polarizability
16.987915
Polar Surface Area
40.86
Rotatable Bonds
3
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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