Molecule

ID:53696

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO
Molecular Mass
253.2198096
Exact Mass
253.07144861
Charge
0
InChI
InChI=1S/C13H10F3NO/c14-13(15,16)11-6-12(8-17-7-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
OXCFWRVTTLSOGH-UHFFFAOYSA-N
Canonic Smiles
FC(c1cncc(c1)OCc1ccccc1)(F)F
Isomeric Smiles
c1c(cc(cn1)C(F)(F)F)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1938741
LogD (pH = 7.4)
3.200143
Log P
3.2002237
Molar Refractivity
60.9506
Polarizability
22.602835
Polar Surface Area
22.12
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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