Molecule

ID:12233

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₃N₂O
Molecular Mass
266.2185696
Exact Mass
266.06669758
Charge
0
InChI
InChI=1S/C13H9F3N2O/c14-13(15,16)10-3-1-9(2-4-10)12(19)7-11-8-17-5-6-18-11/h1-6,8H,7H2
InChIKey
UFTKWWYMFSUYDJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Cc1nccnc1
Isomeric Smiles
C(=O)(Cc1cnccn1)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.483129
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.193579
LogD (pH = 7.4)
2.1932287
Log P
2.193587
Molar Refractivity
62.4706
Polarizability
22.997335
Polar Surface Area
42.85
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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