Molecule

ID:20253

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆F₃NO₃
Molecular Mass
279.2555496
Exact Mass
279.10822804
Charge
0
InChI
InChI=1S/C12H16F3NO3/c1-17-4-5-18-6-7-19-9-2-3-11(16)10(8-9)12(13,14)15/h2-3,8H,4-7,16H2,1H3
InChIKey
YPKIOPJTLYURJF-UHFFFAOYSA-N
Canonic Smiles
COCCOCCOc1ccc(c(c1)C(F)(F)F)N
Isomeric Smiles
c1(C(F)(F)F)c(ccc(c1)OCCOCCOC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7691543
LogD (pH = 7.4)
1.7705286
Log P
1.7705461
Molar Refractivity
65.2823
Polarizability
23.973074
Polar Surface Area
53.71
Rotatable Bonds
8
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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