Molecule

ID:35360

General Information
Structure
Molecular Formula
C₉H₉F₂NO₂
Molecular Mass
201.1700664
Exact Mass
201.06013497
Charge
0
InChI
InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKey
OYIOVKBLAKVZEC-UHFFFAOYSA-N
Canonic Smiles
NC(c1cc(F)cc(c1)F)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(c1cc(cc(c1)F)F)N
Calculated Properties
JChem
Acid pKa
2.9775736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1044769
LogD (pH = 7.4)
-1.1064284
Log P
-1.1038216
Molar Refractivity
45.4184
Polarizability
17.397562
Polar Surface Area
63.32
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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