Molecule

ID:98705

General Information
Structure
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h1-4,11H,(H,12,13)
InChIKey
GDLCLHCOKQFBPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c2c1[nH]cc2)F
Isomeric Smiles
[nH]1c2c(ccc(c2cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1948478
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.4098385
LogD (pH = 7.4)
-1.5740521
Log P
1.8722926
Molar Refractivity
44.6171
Polarizability
17.54077
Polar Surface Area
53.09
Rotatable Bonds
1
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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