Molecule

ID:96014

General Information
Structure
Molecular Formula
C₁₅H₁₁F₃N₂O₂
Molecular Mass
308.2552496
Exact Mass
308.07726226
Charge
0
InChI
InChI=1S/C15H11F3N2O2/c16-15(17,18)10-6-4-9(5-7-10)12-14(22-12,13(19)21)11-3-1-2-8-20-11/h1-8,12H,(H2,19,21)
InChIKey
JJCOKAXGWVWSDZ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(OC1c1ccc(cc1)C(F)(F)F)c1ccccn1
Isomeric Smiles
O1C(C1c1ccc(cc1)C(F)(F)F)(c1ccccn1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.399628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4642808
LogD (pH = 7.4)
2.4666886
Log P
2.4667192
Molar Refractivity
71.0005
Polarizability
26.870014
Polar Surface Area
68.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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