Molecule

ID:97878

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃NO
Molecular Mass
257.2515696
Exact Mass
257.10274873
Charge
0
InChI
InChI=1S/C13H14F3NO/c14-13(15,16)12(18)11-6-7-17(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey
OAYADUDYLHJCBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1CCN(C1)Cc1ccccc1
Isomeric Smiles
N1(CCC(C1)C(=O)C(F)(F)F)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.239363
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.96491766
LogD (pH = 7.4)
2.6745398
Log P
3.1610463
Molar Refractivity
62.7889
Polarizability
23.33049
Polar Surface Area
20.31
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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