Molecule

ID:20169

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂NO
Molecular Mass
221.2027664
Exact Mass
221.06522035
Charge
0
InChI
InChI=1S/C12H9F2NO/c13-11-6-5-10(7-12(11)14)16-9-3-1-8(15)2-4-9/h1-7H,15H2
InChIKey
IUXWEGLCUFEKGP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ccc(c(c1)F)F
Isomeric Smiles
c1(cc(Oc2ccc(N)cc2)ccc1F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9188209
LogD (pH = 7.4)
2.9298682
Log P
2.930011
Molar Refractivity
57.432
Polarizability
21.153248
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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