Molecule

ID:24988

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-5-1-2-6-7(4-12)9(13)11-8(6)3-5/h1-4,7H,(H,11,13)
InChIKey
PDOFLGFWLJFMQN-UHFFFAOYSA-N
Canonic Smiles
O=CC1C(=O)Nc2c1ccc(c2)F
Isomeric Smiles
C1(=O)Nc2c(C1C=O)ccc(c2)F
Calculated Properties
JChem
Acid pKa
5.295762
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.376208
LogD (pH = 7.4)
-1.2832581
Log P
0.79081476
Molar Refractivity
45.1676
Polarizability
16.151316
Polar Surface Area
46.17
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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