Molecule

ID:6599

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₃NO₂
Molecular Mass
283.2457896
Exact Mass
283.08201329
Charge
0
InChI
InChI=1S/C14H12F3NO2/c1-19-12-4-2-3-5-13(12)20-11-7-6-9(8-10(11)18)14(15,16)17/h2-8H,18H2,1H3
InChIKey
PYNDGRAUAXTKAO-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1N)Oc1c(cccc1)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.804508
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3646307
LogD (pH = 7.4)
3.3647823
Log P
3.3647842
Molar Refractivity
69.4361
Polarizability
25.400793
Polar Surface Area
44.48
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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