Molecule

ID:31305

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈FN₃O₂
Molecular Mass
257.2199232
Exact Mass
257.06005473
Charge
0
InChI
InChI=1S/C13H8FN3O2/c14-9-3-1-8(2-4-9)11-5-6-15-12-7-10(13(18)19)16-17(11)12/h1-7H,(H,18,19)
InChIKey
KEPLEJMWLKXTOC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1ccnc2n1nc(c2)C(=O)O
Isomeric Smiles
n12nc(cc1nccc2c1ccc(cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1335137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.06656159
LogD (pH = 7.4)
-1.0501368
Log P
2.4063342
Molar Refractivity
75.8879
Polarizability
25.348896
Polar Surface Area
67.49
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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