Molecule

ID:16385

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)10-3-1-9(2-4-10)11(17)5-7-16-8-6-11/h1-4,16-17H,5-8H2
InChIKey
KZZLCYKEVNALMG-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)C1(O)CCNCC1)(F)F
Isomeric Smiles
C1(c2ccc(cc2)C(F)(F)F)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
13.9715395
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5034289
LogD (pH = 7.4)
-0.32323527
Log P
1.6512715
Molar Refractivity
58.8936
Polarizability
22.028955
Polar Surface Area
32.26
Rotatable Bonds
2
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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