Molecule

ID:99968

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂NO₃
Molecular Mass
253.2015664
Exact Mass
253.05504959
Charge
0
InChI
InChI=1S/C12H9F2NO3/c1-2-18-12(17)8-5-15-10-7(11(8)16)3-6(13)4-9(10)14/h3-5H,2H2,1H3,(H,15,16)
InChIKey
NUHKASXLPYOGHW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cc(cc2F)F
Isomeric Smiles
Fc1c2ncc(c(c2cc(c1)F)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.393445
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1230185
LogD (pH = 7.4)
3.1225932
Log P
3.123024
Molar Refractivity
59.1669
Polarizability
23.245985
Polar Surface Area
59.42
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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