Molecule

ID:39976

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁F₃N₂O₂
Molecular Mass
284.2338496
Exact Mass
284.07726226
Charge
0
InChI
InChI=1S/C13H11F3N2O2/c1-8-11(7-19)12(18(2)17-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3
InChIKey
DYGWMDGJMIQAFE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1Oc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
c1(c(c(nn1C)C)C=O)Oc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7122135
LogD (pH = 7.4)
2.7124026
Log P
2.712405
Molar Refractivity
77.6047
Polarizability
24.10949
Polar Surface Area
44.12
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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