Molecule

ID:114088

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₂O₃
Molecular Mass
248.2098632
Exact Mass
248.05972038
Charge
0
InChI
InChI=1S/C12H9FN2O3/c13-9-3-1-8(2-4-9)7-15-11(16)6-5-10(14-15)12(17)18/h1-6H,7H2,(H,17,18)
InChIKey
INRDWHCKWFIXSK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Cn1nc(ccc1=O)C(=O)O
Isomeric Smiles
n1n(c(=O)ccc1C(=O)O)Cc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
2.8291895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8618685
LogD (pH = 7.4)
-1.7381389
Log P
1.7535477
Molar Refractivity
61.958
Polarizability
22.645237
Polar Surface Area
69.97
Rotatable Bonds
3
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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