Molecule

ID:25121

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉FN₂O₃
Molecular Mass
224.1884632
Exact Mass
224.05972038
Charge
0
InChI
InChI=1S/C10H9FN2O3/c11-6-1-2-7-8(3-6)13-9(12-7)4-16-5-10(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
InChIKey
GOLCDBPMTPLXOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)COCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4644809
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0970058
LogD (pH = 7.4)
-2.4994318
Log P
-0.42993078
Molar Refractivity
52.1636
Polarizability
21.105751
Polar Surface Area
75.21
Rotatable Bonds
4
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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