Molecule

ID:31951

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)10-7-11(13(18)19)17-12(16-10)5-6-15-17/h1-7H,(H,18,19)
InChIKey
MTEDZZRWBFGIFC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2ccnn2c(c1)C(=O)O
Isomeric Smiles
c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3821814
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29881734
LogD (pH = 7.4)
-1.0017568
Log P
2.4063342
Molar Refractivity
75.8879
Polarizability
25.355537
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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