Molecule

ID:20201

General Information
Structure
Molecular Formula
C₁₆H₁₆F₃NO
Molecular Mass
295.2995496
Exact Mass
295.1183988
Charge
0
InChI
InChI=1S/C16H16F3NO/c1-10(2)12-5-3-4-6-14(12)21-15-8-7-11(20)9-13(15)16(17,18)19/h3-10H,20H2,1-2H3
InChIKey
MLFIOWSBAHXBMY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)Oc1ccccc1C(C)C
Isomeric Smiles
c1(C(F)(F)F)c(Oc2c(C(C)C)cccc2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.7626815
LogD (pH = 7.4)
4.767404
Log P
4.7674646
Molar Refractivity
77.1637
Polarizability
28.230238
Polar Surface Area
35.25
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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