Molecule

ID:98814

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-6-3-5-1-2-11-8(5)7(4-6)9(12)13/h1-4,11H,(H,12,13)
InChIKey
SXLQIJMLVHUFKL-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2cc[nH]c2c(c1)C(=O)O
Isomeric Smiles
[nH]1c2c(cc(cc2cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.773366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.79165006
LogD (pH = 7.4)
-1.6237805
Log P
1.8722926
Molar Refractivity
44.6171
Polarizability
17.53681
Polar Surface Area
53.09
Rotatable Bonds
1
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
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References
Bioactivity
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