Molecule

ID:19736

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)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8H,17H2
InChIKey
FNDYIQSNURRMNP-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccccc1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2ccccc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.855165
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5222828
LogD (pH = 7.4)
3.5224533
Log P
3.5224555
Molar Refractivity
62.9729
Polarizability
22.839993
Polar Surface Area
35.25
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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