Molecule

ID:7878

General Information
Structure
MolImage
Molecular Formula
C₉H₈FNO₃
Molecular Mass
197.1631232
Exact Mass
197.04882134
Charge
0
InChI
InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
FQNDKDYHEFCPRW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)ccc1C(=O)O
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)NC(=O)C)F
Calculated Properties
JChem
Acid pKa
3.7106354
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.12729059
LogD (pH = 7.4)
-1.6399164
Log P
1.661241
Molar Refractivity
48.3936
Polarizability
17.358553
Polar Surface Area
66.4
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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