Molecule

ID:58347

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃NO
Molecular Mass
255.2356896
Exact Mass
255.08709867
Charge
0
InChI
InChI=1S/C13H12F3NO/c14-13(15,16)9-4-6-10(7-5-9)17-11-2-1-3-12(18)8-11/h4-8,17H,1-3H2
InChIKey
KNRVWVGPQLDFBX-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)NC1=CC(=O)CCC1)(F)F
Isomeric Smiles
C1CCC(=CC1=O)Nc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.41026
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9714124
LogD (pH = 7.4)
2.9714139
Log P
2.9714139
Molar Refractivity
65.3512
Polarizability
22.706291
Polar Surface Area
29.1
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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