Molecule

ID:63363

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂F₃NO₄
Molecular Mass
243.1803896
Exact Mass
243.07184253
Charge
0
InChI
InChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)2-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
InChIKey
IIHOAEAWZALALH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.COC(=O)CC1CNC1
Isomeric Smiles
C1C(CC(=O)OC)CN1.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.7717836
LogD (pH = 7.4)
-3.039479
Log P
-0.55489916
Molar Refractivity
33.0417
Polarizability
13.364334
Polar Surface Area
38.33
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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