Molecule

ID:28293

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₂NO₃
Molecular Mass
217.1694664
Exact Mass
217.05504959
Charge
0
InChI
InChI=1S/C9H9F2NO3/c1-14-7-4-5(8(12)13)2-3-6(7)15-9(10)11/h2-4,9H,1H3,(H2,12,13)
InChIKey
XWMCZTYXRWYKCE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC(F)F)C(=O)N
Isomeric Smiles
C(=O)(c1cc(c(OC(F)F)cc1)OC)N
Calculated Properties
JChem
Acid pKa
14.12893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4353018
LogD (pH = 7.4)
1.4353019
Log P
1.4353018
Molar Refractivity
48.0717
Polarizability
17.89688
Polar Surface Area
61.55
Rotatable Bonds
4
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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