Molecule

ID:100178

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₂NO₂
Molecular Mass
201.1700664
Exact Mass
201.06013497
Charge
0
InChI
InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1
InChIKey
PRAWYXDDKCVZTL-MRVPVSSYSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccc(c(c1)F)F)N
Isomeric Smiles
N[C@H](Cc1cc(c(cc1)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4034245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.89957255
LogD (pH = 7.4)
-0.9033958
Log P
-0.8996012
Molar Refractivity
45.5491
Polarizability
17.397753
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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