Molecule

ID:36000

General Information
Structure
MolImage
Molecular Formula
C₉H₆FNO₂
Molecular Mass
179.1478432
Exact Mass
179.03825666
Charge
0
InChI
InChI=1S/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
KBWWCYDFHITBFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)cccc2F
Isomeric Smiles
c1ccc2[nH]c(cc2c1F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6164157
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.0872256
LogD (pH = 7.4)
-1.5449423
Log P
1.7922938
Molar Refractivity
44.4946
Polarizability
17.5457
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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