Molecule

ID:34326

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆F₃NO₃
Molecular Mass
243.2234496
Exact Mass
243.10822804
Charge
0
InChI
InChI=1S/C7H15NO.C2HF3O2/c1-6(9)7-2-4-8-5-3-7;3-2(4,5)1(6)7/h6-9H,2-5H2,1H3;(H,6,7)
InChIKey
RMZBNZAXLTYKNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CC(C1CCNCC1)O
Isomeric Smiles
C1CNCCC1C(C)O.O=C(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
15.26543
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.2187252
LogD (pH = 7.4)
-2.5481427
Log P
0.0023568943
Molar Refractivity
37.6545
Polarizability
15.038956
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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