Molecule

ID:14796

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₃
Molecular Mass
183.1365432
Exact Mass
183.03317128
Charge
0
InChI
InChI=1S/C8H6FNO3/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H2,10,11)(H,12,13)
InChIKey
GBTCHTGPAXWFMR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)F)C(=O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)O)F)C(=O)N
Calculated Properties
JChem
Acid pKa
2.989701
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.8478048
LogD (pH = 7.4)
-2.8516333
Log P
0.62417096
Molar Refractivity
42.609
Polarizability
15.368228
Polar Surface Area
80.39
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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