Molecule

ID:124625

General Information
Structure
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)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKey
MWWPTWKMWCATES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(ccc1=O)c1ccc(cc1)F
Isomeric Smiles
n1(nc(ccc1=O)c1ccc(cc1)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.382799
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.89976937
LogD (pH = 7.4)
-2.2029555
Log P
1.2042439
Molar Refractivity
61.9011
Polarizability
22.635653
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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