Molecule

ID:19763

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₄NO
Molecular Mass
271.2102728
Exact Mass
271.06202679
Charge
0
InChI
InChI=1S/C13H9F4NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2
InChIKey
QNFIYRGKMNHEAN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2ccc(F)cc2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857222
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6650329
LogD (pH = 7.4)
3.665156
Log P
3.6651576
Molar Refractivity
63.1893
Polarizability
22.661945
Polar Surface Area
35.25
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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