Molecule
ID:31140
General Information
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChIKey
LRTIKMXIKAOCDM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)[nH]c(c2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1)ccc(c2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.600373
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.10270402
LogD (pH = 7.4)
-1.5506097
Log P
1.7922938
Molar Refractivity
44.4946
Polarizability
17.5412
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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