Molecule

ID:28105

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O
Molecular Mass
254.28716
Exact Mass
254.11676109
Charge
0
InChI
InChI=1S/C14H14N4O/c1-9-13(10-5-3-2-4-6-10)14-16-11(8-15)7-12(19)18(14)17-9/h2-7,16H,8,15H2,1H3
InChIKey
YPEKDEGTDCOPMC-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(=O)n2c([nH]1)c(c1ccccc1)c(n2)C
Isomeric Smiles
n12c(c(c(n1)C)c1ccccc1)[nH]c(cc2=O)CN
Calculated Properties
JChem
Acid pKa
10.519273
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9640639
LogD (pH = 7.4)
-0.62934697
Log P
0.79102564
Molar Refractivity
75.5749
Polarizability
28.970503
Polar Surface Area
72.94
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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