Molecule

ID:56015

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO₂
Molecular Mass
267.2033296
Exact Mass
267.05071316
Charge
0
InChI
InChI=1S/C13H8F3NO2/c14-13(15,16)7-5-8(17)12-11(6-7)18-9-3-1-2-4-10(9)19-12/h1-6H,17H2
InChIKey
XMWPCMDAPYEYFN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc2c1Oc1ccccc1O2)C(F)(F)F
Isomeric Smiles
c12Oc3c(Oc1cc(C(F)(F)F)cc2N)cccc3
Calculated Properties
JChem
Acid pKa
18.84989
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0494466
LogD (pH = 7.4)
3.0494962
Log P
3.049497
Molar Refractivity
63.1557
Polarizability
22.942898
Polar Surface Area
44.48
Rotatable Bonds
1
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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