Molecule

ID:20948

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO
Molecular Mass
245.2408696
Exact Mass
245.10274873
Charge
0
InChI
InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-2-4-11(10)17-9-5-7-16-8-6-9/h1-4,9,16H,5-8H2
InChIKey
MBZJEIRMMYDAFD-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccccc1OC1CCNCC1)(F)F
Isomeric Smiles
C(c1c(OC2CCNCC2)cccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.87021744
LogD (pH = 7.4)
-0.025898755
Log P
2.3371813
Molar Refractivity
58.6513
Polarizability
22.087273
Polar Surface Area
21.26
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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