Molecule

ID:97363

General Information
Structure
MolImage
Molecular Formula
C₈H₈FNO₂
Molecular Mass
169.1530232
Exact Mass
169.05390672
Charge
0
InChI
InChI=1S/C8H8FNO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4,10H2,(H,11,12)
InChIKey
HDUDZUAACDPSAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)F)N
Isomeric Smiles
OC(=O)Cc1cc(c(cc1)N)F
Calculated Properties
JChem
Acid pKa
4.0344834
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.63009584
LogD (pH = 7.4)
-2.2594142
Log P
0.74403024
Molar Refractivity
42.2824
Polarizability
15.421069
Polar Surface Area
63.32
Rotatable Bonds
2
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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