Molecule

ID:116414

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₂NO₃
Molecular Mass
255.2174464
Exact Mass
255.07069966
Charge
0
InChI
InChI=1S/C12H11F2NO3/c13-9-2-1-3-10(14)8(9)6-15-5-7(12(17)18)4-11(15)16/h1-3,7H,4-6H2,(H,17,18)
InChIKey
LMXMCRSCDJNUNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)Cc1c(F)cccc1F
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
3.7146668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.75204253
LogD (pH = 7.4)
-2.2669098
Log P
1.0325958
Molar Refractivity
58.2859
Polarizability
21.949251
Polar Surface Area
57.61
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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