Molecule

ID:20171

General Information
Structure
Molecular Formula
C₁₃H₁₆F₃NO
Molecular Mass
259.2674496
Exact Mass
259.1183988
Charge
0
InChI
InChI=1S/C13H16F3NO/c14-13(15,16)11-7-10(17)5-6-12(11)18-8-9-3-1-2-4-9/h5-7,9H,1-4,8,17H2
InChIKey
VWQCKDQSZPZAMZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)OCC1CCCC1
Isomeric Smiles
c1(C(F)(F)F)c(OCC2CCCC2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.514183
LogD (pH = 7.4)
3.5339537
Log P
3.5342116
Molar Refractivity
64.3393
Polarizability
23.546698
Polar Surface Area
35.25
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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