Molecule

ID:11191

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FN₃O₃
Molecular Mass
249.1979232
Exact Mass
249.05496935
Charge
0
InChI
InChI=1S/C11H8FN3O3/c12-6-1-3-7(4-2-6)15-10(16)8-9(11(17)18)14-5-13-8/h1-5H,(H,13,14)(H,15,16)(H,17,18)
InChIKey
VRQZJKLTBLHHHP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nc[nH]c1C(=O)O)Nc1ccc(cc1)F
Isomeric Smiles
c1(c(C(=O)O)[nH]cn1)C(=O)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
3.400704
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.0691125
LogD (pH = 7.4)
-2.137353
Log P
0.8435103
Molar Refractivity
61.5244
Polarizability
21.952803
Polar Surface Area
95.08
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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