Molecule

ID:100881

General Information
Structure
MolImage
Molecular Formula
C₈H₈FNO₂
Molecular Mass
169.1530232
Exact Mass
169.05390672
Charge
0
InChI
InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey
PUDDYSBKCDKATP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(F)ccc1N
Isomeric Smiles
Fc1cc(c(cc1)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
19.539492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9404436
LogD (pH = 7.4)
1.9404981
Log P
1.9404987
Molar Refractivity
43.0001
Polarizability
15.632477
Polar Surface Area
52.32
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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