Molecule

ID:19987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂NO
Molecular Mass
221.2027664
Exact Mass
221.06522035
Charge
0
InChI
InChI=1S/C12H9F2NO/c13-8-2-1-3-10(6-8)16-12-5-4-9(14)7-11(12)15/h1-7H,15H2
InChIKey
JIWLWWLFKOGZFU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1cccc(c1)F
Isomeric Smiles
c1(c(cc(cc1)F)N)Oc1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
19.127445
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9299266
LogD (pH = 7.4)
2.9300098
Log P
2.930011
Molar Refractivity
57.432
Polarizability
21.157898
Polar Surface Area
35.25
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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