Molecule

ID:72128

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃N₃O
Molecular Mass
253.1800496
Exact Mass
253.04629649
Charge
0
InChI
InChI=1S/C11H6F3N3O/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)18-17-10/h1-4H,5H2
InChIKey
QWOBCHNCMFOFHG-UHFFFAOYSA-N
Canonic Smiles
N#CCc1onc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(noc1CC#N)c1ccc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
9.911058
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0519958
LogD (pH = 7.4)
3.0506783
Log P
3.0520124
Molar Refractivity
67.823
Polarizability
20.496447
Polar Surface Area
62.71
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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