Molecule

ID:115487

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₄O
Molecular Mass
270.2617432
Exact Mass
270.09168921
Charge
0
InChI
InChI=1S/C14H11FN4O/c15-9-3-5-10(6-4-9)19-13-11(7-16-19)12(8-1-2-8)17-18-14(13)20/h3-8H,1-2H2,(H,18,20)
InChIKey
CAAXAXARVHIKGP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C1CC1
Isomeric Smiles
c12c(n(nc2)c2ccc(cc2)F)c(=O)[nH]nc1C1CC1
Calculated Properties
JChem
Acid pKa
10.796115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7633499
LogD (pH = 7.4)
1.7631974
Log P
1.7633519
Molar Refractivity
71.8511
Polarizability
26.567219
Polar Surface Area
59.28
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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