Molecule

ID:118583

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₄O₂
Molecular Mass
284.31314
Exact Mass
284.12732577
Charge
0
InChI
InChI=1S/C15H16N4O2/c20-9-8-19-14-13(10-17-19)15(21)18(11-16-14)7-6-12-4-2-1-3-5-12/h1-5,10-11,20H,6-9H2
InChIKey
ZPCDNFNUEAYTRE-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc2c1ncn(c2=O)CCc1ccccc1
Isomeric Smiles
c12c(ncn(c1=O)CCc1ccccc1)n(nc2)CCO
Calculated Properties
JChem
Acid pKa
15.37576
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.78859997
LogD (pH = 7.4)
0.7886012
Log P
0.7886012
Molar Refractivity
91.6127
Polarizability
29.320715
Polar Surface Area
70.72
Rotatable Bonds
5
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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