Molecule

ID:115534

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂FN₇O
Molecular Mass
325.3004832
Exact Mass
325.10873626
Charge
0
InChI
InChI=1S/C15H12FN7O/c1-8-6-12(17)23(21-8)15-19-13-11(14(24)20-15)7-18-22(13)10-4-2-9(16)3-5-10/h2-7H,17H2,1H3,(H,19,20,24)
InChIKey
YEFWKRKMKKVJLF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1nc([nH]c2=O)n1nc(cc1N)C
Isomeric Smiles
c12nc(n3c(cc(n3)C)N)[nH]c(=O)c1cnn2c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.232394
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.82859343
LogD (pH = 7.4)
0.82880694
Log P
0.8345022
Molar Refractivity
97.6079
Polarizability
31.106674
Polar Surface Area
103.12
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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