Molecule
ID:95218
General Information
Molecular Formula
C₁₁H₁₇F₃N₂O₃
Molecular Mass
282.2594896
Exact Mass
282.11912707
Charge
0
InChI
InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h4-5,15H,6-7H2,1-3H3,(H,16,18)
InChIKey
ZIHAONQXHBMXHX-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCN/C=C/C(=O)C(F)(F)F
Isomeric Smiles
O(C(=O)NCCN/C=C/C(=O)C(F)(F)F)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.335236
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8936291
LogD (pH = 7.4)
1.8949842
Log P
1.895002
Molar Refractivity
63.0853
Polarizability
23.396616
Polar Surface Area
67.43
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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