Molecule

ID:95342

General Information
Structure
Molecular Formula
C₁₂H₉F₃N₂O
Molecular Mass
254.2078696
Exact Mass
254.06669758
Charge
0
InChI
InChI=1S/C12H9F3N2O/c13-12(14,15)8-2-1-3-10(6-8)18-11-5-4-9(16)7-17-11/h1-7H,16H2
InChIKey
IBYWYLYPBYMDDR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)N)Oc1cccc(c1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8989282
LogD (pH = 7.4)
2.8992367
Log P
2.8992407
Molar Refractivity
61.1295
Polarizability
22.020578
Polar Surface Area
48.14
Rotatable Bonds
3
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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