Molecule

ID:95159

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₂NO₂
Molecular Mass
197.1383064
Exact Mass
197.02883485
Charge
0
InChI
InChI=1S/C9H5F2NO2/c10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11/h1-3,12H,(H,13,14)
InChIKey
XBVUJSXNSDFADV-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2[nH]c(cc2cc1F)C(=O)O
Isomeric Smiles
[nH]1c2c(cc(c(c2)F)F)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6020455
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.041611336
LogD (pH = 7.4)
-1.4073249
Log P
1.9349958
Molar Refractivity
44.711
Polarizability
17.3078
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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