Molecule

ID:95082

General Information
Structure
Molecular Formula
C₉H₉F₂NO₂
Molecular Mass
201.1700664
Exact Mass
201.06013497
Charge
0
InChI
InChI=1S/C9H9F2NO2/c10-6-1-2-7(11)5(3-6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
YHYQITHAFYELNW-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)Cc1cc(F)ccc1F
Isomeric Smiles
Fc1c(cc(cc1)F)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.4059674
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8995658
LogD (pH = 7.4)
-0.9046793
Log P
-0.89958346
Molar Refractivity
45.5491
Polarizability
17.40001
Polar Surface Area
63.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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