Molecule

ID:100265

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₃N₂
Molecular Mass
252.2350496
Exact Mass
252.08743302
Charge
0
InChI
InChI=1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
InChIKey
XQAJYHFQYZEWSE-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1cc(ccc1c1ccc(cc1)CN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.19221213
LogD (pH = 7.4)
0.7960251
Log P
2.792266
Molar Refractivity
63.1124
Polarizability
24.667282
Polar Surface Area
38.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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