Molecule

ID:98972

General Information
Structure
MolImage
Molecular Formula
C₈H₈FNO₂
Molecular Mass
169.1530232
Exact Mass
169.05390672
Charge
0
InChI
InChI=1S/C8H8FNO2/c1-12-8-4-6(5-10-11)2-3-7(8)9/h2-5,11H,1H3
InChIKey
OSHXITUOVSGYKI-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc(c(c1)OC)F
Isomeric Smiles
N(=C\c1cc(c(cc1)F)OC)/O
Calculated Properties
JChem
Acid pKa
7.46915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6755488
LogD (pH = 7.4)
1.4139354
Log P
1.6802586
Molar Refractivity
43.1433
Polarizability
15.822045
Polar Surface Area
41.82
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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