Molecule
ID:97823
General Information
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
NBRNUWKLKQQDQS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1F)cccc2
Isomeric Smiles
[nH]1c2ccccc2c(c1C(=O)O)F
Calculated Properties
JChem
Acid pKa
4.431728
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6899122
LogD (pH = 7.4)
-1.0708904
Log P
1.7922938
Molar Refractivity
44.4946
Polarizability
17.547388
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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