Molecule

ID:115489

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O
Molecular Mass
280.32444
Exact Mass
280.13241115
Charge
0
InChI
InChI=1S/C16H16N4O/c1-9-3-6-12(7-10(9)2)20-15-13(8-17-20)14(11-4-5-11)18-19-16(15)21/h3,6-8,11H,4-5H2,1-2H3,(H,19,21)
InChIKey
TYWMOJZMBZXVKP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1C)n1ncc2c1c(=O)[nH]nc2C1CC1
Isomeric Smiles
c12c(n(nc2)c2cc(c(cc2)C)C)c(=O)[nH]nc1C1CC1
Calculated Properties
JChem
Acid pKa
10.796092
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6474907
LogD (pH = 7.4)
2.6473382
Log P
2.6474926
Molar Refractivity
81.7171
Polarizability
30.394787
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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