Molecule

ID:94671

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄F₃NO₂
Molecular Mass
297.2723696
Exact Mass
297.09766335
Charge
0
InChI
InChI=1S/C15H14F3NO2/c16-15(17,18)14(20)12-8-4-7-11(13(12)19-21-14)9-10-5-2-1-3-6-10/h1-3,5-6,9,12,20H,4,7-8H2
InChIKey
RHOOTQAOZKPADG-UHFFFAOYSA-N
Canonic Smiles
FC(C1(O)ON=C2C1CCC/C/2=C/c1ccccc1)(F)F
Isomeric Smiles
N1=C2C(C(O1)(C(F)(F)F)O)CCC/C/2=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
7.664591
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.532074
LogD (pH = 7.4)
4.3476715
Log P
4.5360527
Molar Refractivity
71.3733
Polarizability
26.60495
Polar Surface Area
41.82
Rotatable Bonds
2
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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