Molecule

ID:19973

General Information
Structure
Molecular Formula
C₁₂H₉F₂NO
Molecular Mass
221.2027664
Exact Mass
221.06522035
Charge
0
InChI
InChI=1S/C12H9F2NO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2
InChIKey
AXILGPDCFFAUQQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1ccccc1F
Isomeric Smiles
O(c1c(cc(cc1)F)N)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
19.073483
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9299338
LogD (pH = 7.4)
2.9300098
Log P
2.930011
Molar Refractivity
57.432
Polarizability
21.157907
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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