Molecule

ID:63241

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂F₃NO₃
Molecular Mass
215.1702896
Exact Mass
215.07692791
Charge
0
InChI
InChI=1S/C5H11NO.C2HF3O2/c1-7-4-5-2-6-3-5;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3;(H,6,7)
InChIKey
NBZVHTDOPPPKBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.COCC1CNC1
Isomeric Smiles
O=C(O)C(F)(F)F.C1C(CN1)COC
Calculated Properties
JChem
Acid pKa
0.9503416
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5809014
LogD (pH = 7.4)
-2.6199632
Log P
0.90898293
Molar Refractivity
13.6539
Polarizability
5.227252
Polar Surface Area
37.3
Rotatable Bonds
3
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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