Molecule

ID:65481

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO
Molecular Mass
253.2198096
Exact Mass
253.07144861
Charge
0
InChI
InChI=1S/C13H10F3NO/c1-18-10-2-3-11(9-4-6-17-7-5-9)12(8-10)13(14,15)16/h2-8H,1H3
InChIKey
MISYLEZJTWSPAU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(F)(F)F)c1ccncc1
Isomeric Smiles
c1cc(ccn1)c1c(cc(cc1)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0465577
LogD (pH = 7.4)
3.1219018
Log P
3.122976
Molar Refractivity
61.4742
Polarizability
23.860306
Polar Surface Area
22.12
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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