Molecule

ID:11960

General Information
Structure
MolImage
Molecular Formula
C₈H₈FNO₂
Molecular Mass
169.1530232
Exact Mass
169.05390672
Charge
0
InChI
InChI=1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey
CGNMJIBUVDGMIY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1F)N
Isomeric Smiles
C(C(=O)O)(N)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
1.5755912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3303765
LogD (pH = 7.4)
-1.368114
Log P
-1.3301233
Molar Refractivity
40.5777
Polarizability
15.775104
Polar Surface Area
63.32
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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