Molecule

ID:62255

General Information
Structure
MolImage
Molecular Formula
C₆H₉F₃N₂O₃
Molecular Mass
214.1424696
Exact Mass
214.05652682
Charge
0
InChI
InChI=1S/C4H8N2O.C2HF3O2/c5-4(7)3-1-6-2-3;3-2(4,5)1(6)7/h3,6H,1-2H2,(H2,5,7);(H,6,7)
InChIKey
AADRKPHACWEKMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NC(=O)C1CNC1
Isomeric Smiles
C(=O)(C1CNC1)N.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.40289
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-4.6592355
LogD (pH = 7.4)
-3.4811285
Log P
-1.5040329
Molar Refractivity
25.3875
Polarizability
10.127871
Polar Surface Area
55.12
Rotatable Bonds
2
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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