Molecule

ID:94450

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)10-6-3-7-11(8-10)17-12(18)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,17,18)
InChIKey
PPEXRKPFMAVBPF-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1cccc(c1)C(F)(F)F)C(=O)C1CCCC1
Calculated Properties
JChem
Acid pKa
13.775097
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.757738
LogD (pH = 7.4)
3.757738
Log P
3.757738
Molar Refractivity
63.4959
Polarizability
22.947489
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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