Molecule

ID:45969

General Information
Structure
Molecular Formula
C₁₀H₁₈F₃NO₃
Molecular Mass
257.2500296
Exact Mass
257.1238781
Charge
0
InChI
InChI=1S/C8H17NO.C2HF3O2/c1-7(2)3-4-10-8-5-9-6-8;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)
InChIKey
JUECDRGXQONTCQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CC(CCOC1CNC1)C
Isomeric Smiles
N1CC(OCCC(C)C)C1.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.696009
LogD (pH = 7.4)
-0.12368268
Log P
1.2593063
Molar Refractivity
41.8603
Polarizability
16.955612
Polar Surface Area
21.26
Rotatable Bonds
5
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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